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| 1 | Fusion of machine vision technology and AlexNet-CNNs deep learning network for the detection of postharvest apple pesticide residues显示文摘Pesticide residue is an important factor that affects food safety.In order to achieve effective detection of pesticide residues in apples,a machine-vision-based segmentation algorithm and hyperspectral techniques were used to segment the foreground and background regions of the apple image.By calculating the roundness value and extracting the region with the highest roundness value in the connected region,a region of interest(ROI)maskwas created for the apple.Four pesticides(chlorpyrifos,carbendazimand two mixed pesticides)and an inactive control were used at the same concentration of 100 ppm(except for the control group),and the hyperspectral region of the corresponding sample image was extracted by obtaining the different types of pesticide residues in the ROI masks.To increase the diversity of the samples and to expand the dataset,Gaussianwhite noise with a varying signal-to-noise ratio was added to each of the hyperspectral images of the apple.The number of samples was increased from four types of 12 samples to four types of 72 samples,giving 4608 hyperspectral data images in each category.The structure and parameters of a convolutional neural network(CNN)were determined using theoretical analysis and experimental verification.All the extracted hyperspectral images of apples were normalized to 227×227×3 pixels as the input of the CNN network for pesticide residue detection.There were 18,432 sample data of four types for 72 samples.Of these,12,288 images were selected using a bootstrap sampling method as the training set,and 6144 as the test set,with no overlap.The test results showthatwhen the number of training epochswas 10,the accuracy of the test set detectionwas 99.09%,and the detection accuracy of the single-band average imagewas 95.35%.A comparison with traditional k-nearest neighbor(KNN)and support vectormachine classification algorithms showed that the detection accuracy for KNNwas 43.75%and the average time was 0.7645 s.These results demonstrate that our method is a small-sample,noncontact,fast,effective and low-cost technique that can provide effective pesticide residue detection in postharvest apples. | Bo Jiang Jinrong He Shuqin Yang Hongfei Fu Tong Li Huaibo Song Dongjian He | 2019 | Artificial Intelligence in Agriculture2019，，1： | 8 |
| 2 | Compaction Rate of an Early Permian Volcanic Tuff from Wuda Coalfield, Inner Mongolia显示文摘Compaction rates of sediments or volcaniclastic material are needed to reconstruct original thickness of a bed,which in turn is required to reconstruct subsidence rates,sea-level rise,or in the case of volcaniclastic,the location or direction of the eruption site.The knowledge of compaction rates can also aid in the reconstruction of deformed fossils.The known shape of deformed fossils can allow the determination of the compaction they experienced.Here we report the compaction rate in an early Permian volcanic tuff from Wuda,Inner Mongolia,determined from the deformation of standing tree fern stems of known anatomy.The compaction rate has been found to be 0.56 in this case,indicating that 44% of original thickness remains. | WANG Jun HE Xuezhi Hermann W.PFEFFERKORN WANG Jinrong | 2013 | Acta Geologica Sinica(English Edition)2013，87，5： | 5 |
| 3 | Epidemiological Characteristics of Human Anthrax-China,2018-2021显示文摘Introduction:The epidemic of human anthrax is at a low level in China in recent years,but the reported incidence increased in 2021.In order to understand the current landscape of research and knowledge about anthrax in China,the epidemiological characteristics of anthrax in humans from 2018 to 2021 were analyzed and the prevention and control suggestions were proposed.Methods:Surveillance data of anthrax in humans and livestock,together with human outbreaks data during 2018-2021,were collected and analyzed by descriptive statistics methods.The number and proportion of outbreaks,cases and deaths by provincial-level administrative divisions(PLADs),clinical types,and contributing factors were calculated.Results:A total of 1,244 cases of human anthrax and 53 outbreaks were reported from 2018 to 2021 in China.While the incidence of anthrax declined from 2018 to 2020,it increased in 2021.The regions of anthrax were mainly located in the west and the northeast PLADs of China,though cases were reported in some central and eastern PLADs in 2021.Young and middle-aged men involved in animal husbandry were found to be at a higher risk of anthrax.All the reported outbreaks were associated with the exposure of infected livestock.A total of 296 livestock anthrax cases were reported.Conclusions:The increased incidence and wider geographical distribution of human anthrax in 2021 were found to be the result of inadequate supervision of diseased animals as well as updated diagnostic criteria.As such,the monitoring of risk factors and emergency preparation procedures should be strengthened at the national level.In addition,it is also critical to strengthen health education for high-risk occupational groups and strengthen professional training for local clinicians.Finally,more measures should be carried out to strengthen anthrax surveillance in livestock husbandry. | Huijuan Zhang Enmin Zhang Mu Guo Jinrong He Wei Li Jianchun Wei | 2022 | China CDC weekly2022，4，35： | 4 |
| 4 | Anacardic acid(6-pentadecylsalicylic acid) induces apoptosis of prostate cancer cells through inhibition of androgen receptor and activation of p53 signaling显示文摘Anacardic acid(AA)is a mixture of 2-hydroxy-6-alkylbenzoic acid homologs.It is widely regarded as a non-specific histone acetyltransferase inhibitor of p300.The effects and the mechanisms of AA in LNCaP cells(prostate cancer cells) remain unknown.To investigate the effect of AA on LNCaP cells,we had carried out several experiments and found that AA inhibits LNCaP cell proliferation,induces G1/S cell cycle arrest and apoptosis of LNCaP cell.The mechanisms via which AA acts on LNCaP cells may be due to the following aspects.First,AA can regulate p300 transcription and protein level except for its mechanisms regulating function of p300 through post-translational modification in LNCaP cells.Second,AA can activate p53 through increasing the phosphorylation of p53 on Ser15 in LNCaP cells.AA can selectively activate p21(target genes of p53).Third,AA can down-regulates androgen receptor(AR)through supressing p300.Our study suggests that AA has multiple anti-tumor activities in LNCaP cells and warrants further investigation. | Jing Tan Binghai Chen Leye He Yuxin Tang Zhiqiang Jiang Guangmin Yin Jinrong Wang Xianzhen Jiang | 2012 | Chinese Journal of Cancer Research2012，24，4： | 3 |
| 5 | Coupling methods of global climate models and regional climate models显示文摘The future climate dynamical downscaling method is that output of general circulation models( GCMs) is employed to provide initial conditions,lateral boundary conditions,sea surface temperatures,and initial land surface conditions to regional climate models( RCMs). There are two methods of downscaling: offline coupling and online coupling. The two kinds of coupling methods are described in detail by coupling the Weather Research and Forecasting model( WRF) with the Institute of Atmospheric Physics of Chinese Academy of Sciences Atmospheric General Circulation Model Version 4. 0( IAP AGCM4. 0) in the study. And the extreme precipitation event over Beijing on July 212012 is simulated by using the two coupling methods. Results show that online coupling method is of great value in improving the model simulation. Furthermore,the data exchange frequency of online coupling has some effect on simulation result. | 王玉柱 Jiang Jinrong He Juanxiong | 2017 | High Technology Letters2017，23，1： | 3 |
| 6 | Prediction of stable BC_(3)N_(2)monolayer from first-principles calculations:Stoichiometry,crystal structure,electronic and adsorption properties显示文摘In this paper,a novel BC_(3)N_(2)monolayer has been found with a graphene-like structure using the developed particle swarm optimization algorithm in combination with ab initio calculations.The predicted structure meets the thermodynamical,dynamical,and mechanical stability requirements.Interestingly,the BC_(3)N_(2)plane shows a metallic character.Importantly,BC_(3)N_(2)has an in-plane stiffness comparable to that of graphene.We have also investigated the adsorption characteristics of CO_(2)on pristine monolayer and Mo functionalized monolayer using density functional theory.Subsequently,electronic structures of the interacting systems(CO_(2)molecule and substrates)have been preliminarily explored.The results show that Mo/BC_(3)N_(2)has a stronger adsorption capacity towards CO_(2)comparing with the pristine one,which can provide a reference for the further study of the CO_(2)reduction mechanism on the transition metal-functionalized surface as well as the new catalyst’s design. | Jiahui Yu Chaozheng He Chunying Pu Ling Fu Dawei Zhou Kun Xie Jinrong Huo Chenxu Zhao Lingmin Yu | 2021 | Chinese Chemical Letters2021，32，10： | 2 |
| 7 | Associative vs. dissociative mechanism: Electrocatalysis of nitric oxide to ammonia显示文摘Nitric oxide reduction to ammonia by electrocatalysis is the potential application in the elimination of smog and energy conversion. In this work, the feasibility of the application of two-dimensional metal borides(MBenes) in nitric oxide electroreduction reaction(NOER) was investigated through density functional theory calculations. Including the geometry and electronic structure of five kinds of MBenes, the adsorption of NO on the surface of these substrates, the selective adsorption of hydrogen protons during the hydrogenation process, and the overpotential in the electrocatalytic ammonia synthesis process. As a result, Mn B exhibited the most favorable catalytic performance according to the associative pathways,which is thermodynamically performed spontaneously, and WB has a minimum overpotential of 0.37 V vs. RHE in the process of ammonia production according to the dissociative pathway. Overall, our work is the first to explore the electrocatalytic NO through the dissociative mechanism to synthesize ammonia in-depth and proves that MBenes are efficient NO electrocatalytic ammonia synthesis catalysts. These research results provide a new direction for the development of electrocatalytic ammonia synthesis experimentally and theoretically. | Chaozheng He Jia Wang Ling Fu Chenxu Zhao Jinrong Huo | 2022 | Chinese Chemical Letters2022，33，2： | 2 |
| 8 | Coupling radiomics analysis of CT image with diversification of tumor ecosystem: A new insight to overall survival in stage Ⅰ-Ⅲ colorectal cancer显示文摘Objective: This study aimed to establish a method to predict the overall survival(OS) of patients with stage Ⅰ-Ⅲ colorectal cancer(CRC) through coupling radiomics analysis of CT images with the measurement of tumor ecosystem diversification.Methods: We retrospectively identified 161 consecutive patients with stage Ⅰ-Ⅲ CRC who had underwent radical resection as a training cohort. A total of 248 patients were recruited for temporary independent validation as external validation cohort 1, with 103 patients from an external institute as the external validation cohort 2. CT image features to describe tumor spatial heterogeneity leveraging the measurement of diversification of tumor ecosystem, were extracted to build a marker, termed the EcoRad signature. Multivariate Cox regression was used to assess the EcoRad signature, with a prediction model constructed to demonstrate its incremental value to the traditional staging system for OS prediction.Results: The EcoRad signature was significantly associated with OS in the training cohort [hazard ratio(HR)=6.670;95% confidence interval(95% CI): 3.433-12.956;P<0.001), external validation cohort 1(HR=2.866;95% CI: 1.646-4.990;P<0.001) and external validation cohort 2(HR=3.342;95% CI: 1.289-8.663;P=0.002).Incorporating the EcoRad signature into the prediction model presented a higher prediction ability(P<0.001) with respect to the C-index(0.813, 95% CI: 0.804-0.822 in the training cohort;0.758, 95% CI: 0.751-0.765 in the external validation cohort 1;and 0.746, 95% CI: 0.722-0.770 in external validation cohort 2), compared with the reference model that only incorporated tumor, node, metastasis(TNM) system, as well as a better calibration,improved reclassification and superior clinical usefulness.Conclusions: This study establishes a method to measure the spatial heterogeneity of CRC through coupling radiomics analysis with measurement of diversification of the tumor ecosystem, and suggests that this approach could effectively predict OS and could be used as a supplement for risk stratification among stage Ⅰ-Ⅲ CRC patients. | Yanqi Huang Lan He Zhenhui Li Xin Chen Chu Han Ke Zhao Yuan Zhang Jinrong Qu Yun Mao Changhong Liang Zaiyi Liu | 2022 | Chinese Journal of Cancer Research2022，34，1： | 2 |
| 9 | Generation of transgenic wheat resistant to wheat yellow mosaic virus and identification of gene silence induced by virus infection显示文摘The plasmid containing the promoter Actl, the coat protein (cp) gene of wheat yellow mosaic virus (WYMV) and the selectable bar gene, was delivered via particle bombardment, directly into immature embryos of a wheat culti-vars. PCR and PCR-RFLP were employed to screen the existence of the cp gene in T0 and T1 generations. Seeds from the positive T1 plants were sowed in fields heavily contaminated with WYMV to detect their resistance. In field trial of virus infection, one of the transgenic wheat lines, P8-T2, exhibited highly disease-resistance. Western blot and RT-PCR analysis showed that the expression level of cp gene in the resistant transgenic line was reduced greatly compared to those susceptible to WYMV infection. This provided evidence to presume that the resistance obtained by the transgenic wheat line was stimulated by the mechanism of the virus induced gene silencing. | DONG Jin HE Zhentian HAN Chenggui CHEN Xiulan ZHANG Lingdi LIU Weihua HAN Yuepeng WANG Jinrong ZHAI Yafeng YU Jialin LIU Yi XIAO Yueyan | 2002 | Chinese Science Bulletin2002，47，17： | 2 |
| 10 | Mesoporous PtPd nanoparticles for ligand-mediated and imaging-guided chemo-photothermal therapy of breast cancer显示文摘The synergistic therapy of chemotherapy and photothermal therapy(PTT)has been reported as a promising antitumor strategy.To achieve effective combination therapy,developing more suitable candidate nanomaterials with optimal photothermal property and high chemical drug loading capacity is very necessary.Herein,a bimetallic PtPd nanoparticle was synthesized with the merits of excellent photothermal effect and mesoporous structure for doxorubicin(DOX)loading.We further designed PtPd-ethylene glycol(PEG)-folic acid(FA)-doxorubicin(DOX)nanoparticle for chemo-photothermal therapy of MCF-7 tumor with folic acid engineering to achieve active targeting.Moreover,excellent photoacoustic(PA)imaging of PtPd-PEG-FA-DOX nanoparticles facilitated the precise in vivo tracking and further evaluation of nanoparticles’targeting effect.The in vitro and in vivo results both demonstrated PtPd-PEG-FA-DOX nanoparticles serve as a safe and promising system for effective treatment of MCF-7 tumor. | Yanpeng Jia Yang Song Ying Qu Jinrong Peng Kun Shi Dan Du He Li Yuehe Lin Zhiyong Qian | 2020 | Nano Research2020，13，6： | 2 |
| 11 | First-principles study on Fe_(2)B_(2)as efficient catalyst for nitrogen reduction reaction显示文摘[18_(T)D$IF]Ammonia(NH_(3))is considered an attractive candidate as a clean,highly efficient energy carrier.The electrocatalytic nitrogen reduction reaction(NRR)can reduce energy input and carbon footprint;therefore,rational design of effective electrocatalysts is essential for achieving high-efficiency electrocatalytic NH_(3)synthesis.Herein,we report that the enzymatic mechanism is the more favourable pathway for NRR,due to lower limiting potential(-0.44 V),lower free energy(only 0.02 eV)of the first hydrogenation step(*N–N to*NH–N),and more electron transfer from Fe_(2)B_(2)to the reaction species.In addition,both vacancies and dopants can be helpful in reducing the reaction energy barrier of the potential-determining step.Therefore,we have demonstrated that Fe_(2)B_(2)is a potential new candidate for effective NRR and highlighted its potential for applications in electrocatalytic NH_(3)synthesis. | Wei Song Jia Wang Ling Fu Chaozheng He Chenxu Zhao Yongliang Guo Jinrong Huo Guohui Dong | 2021 | Chinese Chemical Letters2021，32，10： | 1 |
| 12 | Phytochemical Contents and Antioxidant Properties of Ganoderma lucidum Polysaccharides in Relation to Growth Stage and Culture Substrate显示文摘[Objectives]To determine physicochemical characteristics and antioxidant activity of Ganoderma lucidum polysaccharides(GLP)in different growth stages and culture media.[Methods]Five polysaccharides(GLP1,GLP2,GLP3,GLPW and GLPB)were extracted and purified from the fruiting body of G.lucidum at three growth stages and culture substrates(wood culture and bag culture).The chemical components and antioxidant activity of the five polysaccharides were determined.[Results]GLP1 contained the highest content of neutral sugar(87.65%)and GLP3 had the highest uronic acid content.All the samples mainly comprised glucose,galactose,mannose,xylose and arabose with different ratios.Moreover,their antioxidant activities were investigated on the basis of DPPH radical,ABTS radical,SOD-like activity,and antihaemolytic activity.Results indicated in all three growth stages GLP2 had the greatest antioxidant properties.In addition,the antioxidant activity of GLPW was significantly higher than that of GLPB.[Conclusions]Overall,by comparison,G.lucidum in growth stage two may have potential health benefits,and wood culture may be a superior choice of artificial cultivation due to their abundance of active polysaccharides. | Guoying LU Aizhen HE Jinrong CHEN Zhouwei XU Chaolian HE Jianfei CHEN Zuofa ZHANG | 2023 | Medicinal Plant2023，14，3： | 1 |
| 13 | Recent advances in cardiovascular stent for treatment of in-stent restenosis:Mechanisms and strategies显示文摘Treatments of atherogenesis,one of the most common cardiovascular diseases(CVD),are continuously being made thanks to innovation and an increasingly in-depth knowledge of percutaneous transluminal coronary angioplasty(PTCA),the most revolutionary medical procedure used for vascular restoration.Combined with an expanding balloon,vascular stents used at stricture sites enable the long-time restoration of vascular permeability.However,complication after stenting,in-stent restenosis(ISR),hinders the advancement of vascular stents and are associated with high medical costs for patients for decades years.Thus,the development of a high biocompatibility stent with improved safety and efficiency is urgently needed.This review provides an overview of current advances and potential technologies for the modification of stents for better treatment and prevention of ISR.In particular,the mechanisms of in-stent restenosis are investigated and summarized with the aim to comprehensively understanding the pathogenesis of stent complications.Then,according to different therapeutic functions,the current stent modification strategies are reviewed,including polymeric drug eluting stents,biological friendly stents,prohealing stents,and gene stents.Finally,the review provides an outlook of the challenges in the design of stents with optimal properties.Therefore,this review is a valuable and practical guideline for the development of cardiovascular stents. | Hang Yao Yuwei He Jinrong Ma Lang Jiang Jingan Li Jin Wang Nan Huang | 2021 | Chinese Journal of Chemical Engineering2021，34，9： | 1 |
| 14 | Capture and separation of CO_(2)on BC_(3)nanosheets:A DFT study显示文摘In order to reduce the greenhouse effect caused by the rapid increase of CO_(2)concentration in the atmosphere,it is necessary to develop more efficient,controllable,and highly sensitive adsorbing materials.In this study,the adsorption behavior of CO_(2)on BC_(3)nanosheets under an external electric field was explored based on density functional theory(DFT).It was found that CO_(2)experienced a transition from physisorption to chemisorption in the electric field range of 0.0060-0.0065 a.u..In addition,the adsorption/desorption of CO_(2)is reversible and can be precisely controlled by switching on/off at the electric field of 0.0065 a.u..The selective adsorption of CO_(2)/H_(2)/CH_(4)by BC_(3)can also be used to realize gas separation and purification under different electric fields.This study highlighted the potential application of BC_(3)nanosheets as a high-performance,controllable material for CO_(2)capture,regeneration,and separation in an electric field. | Houyong Yang Chaozheng He Ling Fu Jinrong Huo Chenxu Zhao Xiuyuan Li Yan Song | 2021 | Chinese Chemical Letters2021，32，10： | 1 |
| 15 | The construction of a lymphoma cell-based, DC-targeted vaccine, and its application in lymphoma prevention and cure显示文摘In recent years,Non-Hodgkin lymphoma(NHL)has been one of the most fast-growing malignant tumor diseases.NHL poses severe damages to physical health and a heavy burden to patients.Traditional therapies(chemotherapy or radiotherapy)bring some benefit to patients,but have severe adverse effects and do not prevent relapse.The relevance of emerging immunotherapy options(immune-checkpoint blockers or adoptive cellular methods)for NHL remains uncertain,and more intensive evaluations are needed.In this work,inspired by the idea of vaccination to promote an immune response to destroy tumors,we used a biomaterial-based strategy to improve a tumor cell-based vaccine and constructed a novel vaccine named Man-EG7/CH@CpG with antitumor properties.In this vaccine,natural tumor cells are used as a vector to load CpG-ODN,and following lethal irradiation,the formulations were decorated with mannose.The study of the characterization of the doubleimproved vaccine evidenced the enhanced ability of DCs targeting and improved immunocompetence,which displayed an antitumor function.In the lymphoma prevention model,the Man-EG7/CH@CpG vaccine restrained tumor formation with high efficiency.Furthermore,unlike the non-improved vaccine,the double-improved vaccine elicited an enhanced antitumor effect in the lymphoma treatment model.Next,to improve the moderate therapeutic effect of the mono-treatment method,we incorporated a chemotherapeutic drug(doxorubicin,DOX)into the process of vaccination and devised a combination regimen.Fortunately,a tumor inhibition rate of~85%was achieved via the combination therapy,which could not be achieved by mono-chemotherapy or mono-immunotherapy.In summary,the strategy presented here may provide a novel direction in the establishment of a tumor vaccine and is the basis for a prioritization scheme of immuno-chemotherapy in enhancing the therapeutic effect on NHL. | Tianlin Zhou Jinrong Penga Ying Hao Kun Shi Kai Zhou Yun Yang Chengli Yang Xinlong He Xinmian Chen Zhiyong Qian | 2021 | Bioactive Materials2021，6，3： | 1 |
| 16 | Defect engineering for high-selection-performance of NO reduction to NH3 over CeO_(2)(111)surface:A DFT study显示文摘To reduce the greenhouse effect caused by the surgery of nitrogen-oxides concentration in the atmosphere and develop a future energy carrier of renewables,it is very critical to develop more efficient,controllable,and highly sensitive catalytic materials.In our work,we proposed that nitric oxide(NO),as a supplement to N_(2) for the synthesis of ammonia,which is equipped with a lower barrier.And the study highlighted the potential of CeO_(2)(111)nanosheets with La doping and oxygen vacancy(OV)as a high-performance,controllable material for NO capture at the site of Vo site,and separation the process of hydrogenation.We also reported that the E_(ads) of-1.12 eV with horizontal adsorption and the Bader charge of N increasing of 0.53|e|and O increasing of 0.17|e|at the most active site of reduction-OV predicted.It is worth noting thatΔG of NORR(NO reduction reaction)shows good performance(thermodynamically spontaneous reaction)to synthesize ammonia and water at room temperature in the theoretical calculation. | Chaozheng He Risheng Sun Ling Fu Jinrong Huo Chenxu Zhao Xiuyuan Li Yan Song Sumin Wang | 2022 | Chinese Chemical Letters2022，33，1： | 1 |
| 17 | Rich B active centers in Penta-B_(2)C as high-performance photocatalyst for nitrogen reduction显示文摘The photocatalytic nitrogen reduction reaction(NRR) has mild reaction conditions and only requires sunlight energy as a driving force to replace the traditional ammonia synthesis method. We herein investigate the catalytic activity and selectivity on Penta-B_(2)C for NRR by using density functional theory calculations. Penta-B_(2)C is a semiconductor with an indirect bandgap(2.328 e V) and is kinetically stable based on molecular dynamic simulations. The optical absorption spectrum of Penta-B;C is achieved in the ultraviolet and visible range. Effective light absorption is more conducive to generate photo-excited electrons and improving photocatalytic performances. Rich B atoms as activation sites in Penta-B_(2)C facilitate capturing N_(2). The activated N_(2)molecule prefers the side-on adsorption configuration on Penta-B_(2)C, which facilitates the subsequent reduction reaction. Among considered NRR mechanisms on Penta-B_(2)C, the best pathway prefers the enzymatic mechanism, only required a low onset potential of 0.23 V. The hydrogen evolution reaction is inhibited when the hydrogen adsorption concentration is increased or N_(2)molecules first occupy the adsorption sites. Our results indicate Penta-B_(2)C is a highly reactive and selective photocatalyst for NRR. Our work provides theoretical insights into the experiments and has guiding significance to synthesize efficient NRR photocatalysts. | Ran Wang Chaozheng He Weixing Chen Chenxu Zhao Jinrong Huo | 2021 | Chinese Chemical Letters2021，32，12： | 1 |
| 18 | Principles for designing CO_(2) adsorption catalyst: Serving thermal conductivity as the determinant for reactivity显示文摘CO_(2)is a representative prototype model in energy and environmental fields.Many factors for CO_(2)capture and activation have been investigated extensively but the research on the influence of thermal conductivity is still absence.We herein have calculated many properties,including dipole moment,electric structure,and adsorption energies,on Pt doped graphene and 2D BC_(3)N_(2)substrates and served the thermal conductivity as the bridge.Our results have demonstrated that the lower (higher) thermal conductivity for 2D BC_(3)N_(2)(graphene) corresponds to larger (lower) dipole moment,which is beneficial for CO_(2)activation (capture) process.Our research have not only revealed the dominant role of heat conductivity for CO_(2)capture and activation,but also paved the way for further catalyst design of various areas. | Chaozheng He Haotian Wang Ling Fu Jinrong Huo Zhiheng Zheng Chenxu Zhao Meng An | 2022 | Chinese Chemical Letters2022，33，2： | 1 |
| 19 | Highly active Fe_(36)Co_(44) bimetallic nanoclusters catalysts for hydrolysis of ammonia borane: The first-principles study显示文摘In this paper,Fe_(36)Co_(44)nanocluster structure is used to catalyze the hydrolysis reaction of ammonia borane to produce H_(2).Firstly,we complete the construction of Fe_(36)Co_(44)cluster structure and calculate the electronic properties of the cluster.By comparing the adsorption process of Ammonia Borane (AB) in active sites of the cluster,which have different Effective Coordination Number (ECN),the qualitative relationship between ECN and the catalytic activation of AB is clarified,and the optimal catalytic active site is obtained.Then,from the perspective of different reaction paths,we study the hydrolysis reaction of AB in multiple paths,and obtain 5 different reaction paths and energy profiles.The calculation results show that in the case of N–H bond priority break (path 5),the reaction has the minimum rate-determining step (RDS) barrier (about 1.02 e V) and the entire reaction is exothermic (about 0.40 e V).So,path 5 is an optimal catalytic reaction path.This study will have an important guiding significance for the study of the AB hydrolysis reaction mechanism. | Jinrong Huo Haocong Wei Ling Fu Chenxu Zhao Chaozheng He | 2023 | Chinese Chemical Letters2023，34，2： | 0 |
| 20 | Hydrogen generation of ammonia borane hydrolysis catalyzed by Fe_(22)@Co_(58) core-shell structure显示文摘In this paper,the process of ammonia borane(AB)hydrolysis generate H_(2) on the transition metal Fe@Co core-shell structure has been obtained.According to the different roles played by H_(2)O molecules and the number of H_(2)O molecules involved,there are three schemes of reaction paths.RouteⅠdoes not involve the dissociation of H_(2)O molecules and all H atoms come from AB.Moreover,the H_(2)O molecule has no effect on the breaking of the B—H bond or the N—H bond.The reaction absorbs more heat during the formation of the second and third H_(2) molecules.RouteⅡincludes the dissociation of H_(2)O molecules and the cleavage of B—H or N—H bonds,respectively,and the reaction shows a slight exotherm.RouteⅢstarted from the break of the B—N bond and obtained 3H_(2) molecules through the participation of different numbers of H_(2)O molecules.After multiple comparative analyses,the optimal hydrolysis reaction path has been obtained,and the reaction process can proceed spontaneously at room temperature. | Jinrong Huo Ling Fu Chenxu Zhao Chaozheng He | 2021 | Chinese Chemical Letters2021，32，7： | 0 |
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