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| 1 | Building highly active hybrid double-atom sites in C_(2)N for enhanced electrocatalytic hydrogen peroxide synthesis显示文摘Two-electron(2 e^(-))oxygen reduction reaction(ORR)shows great promise for on-site electrochemical synthesis of hydrogen peroxide(H_(2)O_(2)).However,it is still a great challenge to design efficient electrocatalysts for H_(2)O_(2)synthesis.To address this issue,the logical design of the active site by controlling the geometric and electronic structures is urgently desired.Therefore,using density functional theory(DFT)computations,two kinds of hybrid double-atom supported on C_(2)N nanosheet(RuCu@C_(2)N and PdCu@C_(2)N)are screened out and their H_(2)O_(2)performances are predicted.PdCu@C_(2)N exhibits higher activity for H_(2)O_(2)synthesis with a lower overpotential of 0.12 V than RuCu@C_(2)N(0.59 V),Ru_(3)Cu(110)facet(0.60 V),and PdCu(110)facet(0.54 V).In aqueous phase,the adsorbed O_(2)is further stabilized with bulk H_(2)0 and the thermodynamic rate-determining step of 2 e^(-) ORR change.The activation barrier on PdCu@C_(2)N is 0.43 eV lower than the one on RuCu@C_(2)N with 0.68 eV.PdCu@C_(2)N is near the top of 2 e^(-) ORR volcano plot,and exhibits high selectivity of H_(2)O_(2.)This work provides guidelines for designing highly effective hybrid double-atom electrocatalysts(HDACs)for H_(2)O_(2)synthesis. | Yongyong Cao JinYan Zhao Xing Zhong Guilin Zhuang Shengwei Deng Zhongzhe Wei Zihao Yao Jianguo Wang | 2021 | Green Energy & Environment2021，6，6： | 2 |
| 2 | Simulation of Morphologies and Mechanical Properties of A/B Polymer Blend Film显示文摘The effects of blend composition and micro-phase structure on the mechanical behavior of A/B polymer blend film are studied by coupling the Monte Carlo(MC) simulation of morphology with the lattice spring model(LSM) of micro mechanics of materials.The MC method with bond length fluctuation and cavity diffusion algorithm on cubic lattice is adopted to simulate the micro-phase structure of A/B polymer blend.The information of morphology and structure is then inputted to the LSM composed of a three-dimensional network of springs to obtain the mechanical properties of polymer blend film.Simulated results show that the mechanical response is mainly affected by the density and the composition of polymer blend film through the morphology transition.When a force is applied on the outer boundary of polymer blend film,the vicinity of the inner cavities experiences higher stresses and strains responsible for the onset of crack propagation and the premature failure of the entire system. | ZHAO Xuezhe DENG Shengwei HUANG Yongmin LIU Honglai HU Ying | 2011 | Chinese Journal of Chemical Engineering2011，19，4： | 2 |
| 3 | Deformation and fracture of polystyrene/polypropylene blends: A simulation study显示文摘 | Shengwei Deng Xuezhe Zhao Yongmin Huang Xia Han Honglai Liu Ying Hu | 2011 | Polymer2011，，24： | 1 |
| 4 | Trace water triggers high-efficiency photocatalytic hydrogen peroxide production显示文摘Photocatalytic production of hydrogen peroxide(H_(2)O_(2))has attracted much attentions as a promising method for sustainable solar fuel.Here,we demonstrate that trace water can drastically boost highefficiency photocatalytic production of H_(2)O_(2) with a record-high concentration of 113 mmol L^(-1) using alkali-assisted C_(3)N_(4) as photocatalyst in water/alcohol mixture solvents.By electron paramagnetic resonance(EPR)measurement,the radical species generated during the photocatalytic process of H_(2)O_(2) are identified.We propose alcohol is used to provide and stabilize-OOH radicals through hydrogen bond,while trace water could trigger photocatalytic production of H_(2)O_(2) via providing and transferring indispensable free protons to completely consume OOH radicals,which breaks the reaction balance of-OOH radical generation from alcohol.Thus-OOH radicals could be supplied by alcohol continuously to serve as a reservoir for high-efficiency production of H_(2)O_(2).These results pave the way towards photocatalytic method on semiconductor catalysts as an outstanding approach for production of hydrogen peroxide. | Zaixiang Xu Yang Li Yongyong Cao Renfeng Du Zhikang Bao Shijie Zhang Fangjun Shao Wenkai Ji jun Yang Guilin Zhuang Shengwei Deng Zhongzhe Wei Zihao Yao Xing Zhong Jianguo Wang | 2022 | Journal of Energy Chemistry2022，31，1： | 1 |
| 5 | Evolutionary engineering of yeast for closed-circulating ethanol fermentation in PDMS membrane bioreactor显示文摘 | Wenwu Ding Zeyi Xiao Xiaoyu Tang Kewang Deng Shengwei Fu Yandong Jiang Lin Yuan | 2011 | Biochemical Engineering Journal2011，，： | 1 |
| 6 | Pyrolysis of vulcanized styrene-butadiene rubber via ReaxFF molecular dynamics simulation显示文摘Styrene-butadiene rubber(SBR)is widely used in tires in the automotive segment and vulcanization using sulfur is a common process to enhance its mechanical properties.However,the addition of sulfur as the cross-linking agent usually results in impurities in pyrolysis products during rubber recycling,and thus the desulfurization during tire pyrolysis attracts much attention.In this work,the pyrolysis of vulcanized SBR is studied in detail with the help of Reax FF molecular dynamics simulation.A series of crosslinked SBR models were built with different sulfur contents and densities.The following Reax FF MD simulations were performed to show products distributions at different pyrolysis conditions.The simulation results show that sulfur products distribution is mainly controlled by sulfur contents and temperatures.The reaction mechanism is proposed based on the analysis of sulfur products conversion pathway,where most sulfur atoms are bonded with hydrocarbon radicals and the rest transfer to H_(2)S.High sulfur contents tend to the formation of elemental sulfur intermediate,and temperature increase facilitates the release of H_(2)S. | Yinbin Wang Senjun Yao Wei Wang Chenglong Qiu Jing Zhang Shengwei Deng Hong Dong Chuan Wu Jianguo Wang | 2021 | Chinese Journal of Chemical Engineering2021，34，3： | 1 |
| 7 | A first-principles study of reaction mechanism over carbon decorated oxygen-deficient TiO_(2) supported Pd catalyst in direct synthesis of H_(2)O_(2)显示文摘The choice of support is one of the most significant components in the direct synthesis of H_(2)O_(2).Aiming to improvement of activity and selectivity of H_(2)O_(2) on Pd/TiO_(2) surface,we systematically investigated the important elementary steps on Pd/TiO_(2)-Vo@C,Pd/TiO_(2)-Vo,Pd/TiO_(2)-2 Vo,Pd/TiO_(2),and Pd/C using the first-principles calculations.The Bader charge analysis and charge density difference of O_(2) adsorption elucidate the relationship between the electronic distribution and chemisorption energy.The effective barrier analysis further enables to quantitatively estimate the reactivity of H_(2)O_(2) and H2O.We demonstrate unambiguously that the selectivity of H2O formation is boosted as the oxygen vacancy concentration raised.Moreover,the introduction of C into a TiO_(2) with appropriate oxygen vacancies can slightly reduce the effective barrier for H_(2)O_(2) formation and increase the effective barrier for H2O formation leading to a higher activity and selectivity of H_(2)O_(2) formation.Our finding suggests that carbon-doped oxygen vacancy TiO_(2) supported Pd is potential alternative catalyst compared with the Pd/TiO_(2). | Zihao Yao Jinyan Zhao Chenxia Zhao Shengwei Deng Guilin Zhuang Xing Zhong Zhongzhe Wei Yang Li Shibin Wang Jianguo Wang | 2021 | Chinese Journal of Chemical Engineering2021，34，3： | 1 |
| 8 | A generalized formula for two-dimensional diffusion of CO in graphene nanoslits with different Pt loadings显示文摘Catalytic performance of supported metal catalysts not only depends on the reactivity of metal,but also the adsorption and diffusion properties of gas molecules which are usually affected by many factors,such as temperature,pressure,properties of metal clusters and substrates,etc.To explore the impact of each of these macroscopic factors,we simulated the movement of CO molecules confined in graphene nanoslits with or without supported Pt nanoparticles.The results of molecular dynamics simulations show that the diffusion of gas molecules is accelerated with high temperature,low pressure or low surface-atom number of supported metals.Notably,the supported metal nanoparticles greatly affect the gas diffusion due to the adsorption of gas molecules.Furthermore,to bridge a quantitative relationship between microscopic simulation and macroscopic properties,a generalized formula is derived from the simulation data to calculate the diffusion coefficient.This work helps to advise the diffusion modulation of gas molecules via structural design of catalysts and regulation of reaction conditions. | Chenglong Qiu Yinbin Wang Yuejin Li Xiang Sun Guilin Zhuang Zihao Yao Shengwei Deng Jianguo Wang | 2020 | Green Energy & Environment2020，5，3： | 0 |
| 9 | The Structural and Chemical Reactivity of Lattice Oxygens on β-PbO_(2 ) EOP Electrocatalysts显示文摘The oxygen evolution reaction(OER)and electrochemical ozone production(EOP)attracted considerable attention due to their wide applications in electrocatalysis,but the detailed reaction mechanism of product formation as well as the voltage effect on O_(2)/O_(3)formation still remains unclear.In this work,density functional theory calculations were used to systematically investigate the possible reaction mechanisms of OER and EOP on the PbO_(2)(110)surface,with the possible reaction network involving surface lattice oxygen atoms(LOM)proposed.The results show that the LOM-2 reaction pathway involving two surface lattice oxygen atoms(Olatt)and one oxygen atom from H_(2)O was the most thermodynamically reactive.Different potential determining step(PDS)was obtained depending on the multiple reaction pathway,and the results show that the facile diffusion of Olattwould proceed the LOM pathway and promote the formation of surface oxygen vacancies(O_(vac1)/O_(vac2)).Furthermore,O_(vac1)/O_(vac2)formation on the surface would trigger further reactions of H_(2)O adsorption and splitting,which refilled the oxygen vacancy and ensured the considerable stability of the PbO_(2)(110)surface.Multiple H_(2)O dissociation pathways were proposed on PbO_(2)(110)with oxygen vacancy sites:the acid-base interaction mechanism and the vacancy fulfilling mechanism. | Wenwen Li Ge Feng Jia Liu Xing Zhong Zihao Yao Shengwei Deng Shibin Wang Jianguo Wang | 2022 | Chinese Journal of Structural Chemistry2022，41，12： | 0 |
| 10 | Remote Tracking Gas Molecular via the Standalone-Like Nanosensor-Based Tele-Monitoring System显示文摘Remote tracking the variation of air quality in an effective way will be highly helpful to decrease the health risk of human short-and long-term exposures to air pollution.However,high power consumption and poor sensing performance remain the concerned issues,thereby limiting the scale-up in deploying air quality tracking networks.Herein,we report a standalone-like smart device that can remotely track the variation of air pollutants in a power-saving way.Brevity,the created smart device demonstrated satisfactory selectivity(against six kinds of representative exhaust gases or air pollutants),desirable response magnitude(164–100 ppm),and acceptable response/recovery rate(52.0/50.5 s),as well as linear response relationship to NO2.After aging for 2 weeks,the created device exhibited relatively stable sensing performance more than 3 months.Moreover,a photoluminescence-enhanced light fidelity(Li-Fi)telecommunication technique is proposed and the Li-Fi communication distance is significantly extended.Conclusively,our reported standalone-like smart device would sever as a powerful sensing platform to construct high-performance and low-power consumption air quality wireless sensor networks and to prevent air pollutant-induced diseases via a more effective and low-cost approach. | Han Jin Junkan Yu Daxiang Cui Shan Gao Hao Yang Xiaowei Zhang Changzhou Hua Shengsheng Cui Cuili Xue Yuna Zhang Yuan Zhou Bin Liu Wenfeng Shen Shengwei Deng Wanlung Kam Waifung Cheung | 2021 | Nano-Micro Letters2021，13，2： | 0 |
| 11 | Curvature effects on electric-double-layer capacitance显示文摘Understanding the microscopic structure and thermodynamic properties of electrode/electrolyte interfaces is central to the rational design of electric-double-layer capacitors(EDLCs).Whereas practical applications often entail electrodes with complicated pore structures,theoretical studies are mostly restricted to EDLCs of simple geometry such as planar or slit pores ignoring the curvature effects of the electrode surface.Significant gaps exist regarding the EDLC performance and the interfacial structure.Herein the classical density functional theory(CDFT)is used to study the capacitance and interfacial behavior of spherical electric double layers within a coarse-grained model.The capacitive performance is associated with electrode curvature,surface potential,and electrolyte concentration and can be correlated with a regression-tree(RT)model.The combination of CDFT with machine-learning methods provides a promising quantitative framework useful for the computational screening of porous electrodes and novel electrolytes. | Jie Yang Alejandro Gallegos Cheng Lian Shengwei Deng Honglai Liu Jianzhong Wu | 2021 | Chinese Journal of Chemical Engineering2021，34，3： | 0 |
| 12 | Mechanical behavior and wrinkling patterns of phaseseparated binary polymer blend film显示文摘The wrinkling of phase-separated binary polymer blend film was studied through combining the Monte Carlo(MC)simulation for morphologies with the lattice spring model(LSM)for mechanical properties.The information of morphology and structure obtained by use of MC simulation is input to the LSM composed of a three-dimensional network of springs,which allows us to determine the wrinkling and the mechanical properties of polymer blend film,such as strain,stress,and Young’s modulus.The simulated results show that the wrinkling of phase-separated binary polymer blend film is related not only to the structure of morphology,but also to the disparity in elastic moduli between polymers of blend.Our simulation results provide fundamental insight into the relationship between morphology,wrinkling,and mechanical properties for phase-separated polymer blend films and can yield guidelines for formulating blends with the desired mechanical behavior.The wrinkling results also reveal that the stretching of the phase-separated film can form the micro-template,which has a wide application prospect. | Xuezhe ZHAO Shengwei DENG Yongmin HUANG Honglai LIU Ying HU | 2011 | Frontiers of Chemistry in China2011，6，3： | 0 |
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