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| 1 | Predicting synthesizable multi-functional edge reconstructions in two-dimensional transition metal dichalcogenides显示文摘Two-dimensional(2D)transition metal dichalcogenides(TMDCs)have attracted tremendous interest as functional materials due to their exceptionally diverse and tunable properties,especially in their edges.In addition to the conventional armchair and zigzag edges common to hexagonal 2D materials,more complex edge reconstructions can be realized through careful control over the synthesis conditions.However,the whole family of synthesizable,reconstructed edges remains poorly studied.Here,we develop a computational approach integrating ensemble-generation,force-relaxation,and electronic-structure calculations to systematically and efficiently discover additional reconstructed edges and screen their functional properties. | Guoxiang Hu Victor Fung Xiahan Sang Raymond R.Unocic P.Ganesh | 2020 | npj Computational Materials2020，，1： | 1 |
| 2 | Enhanced thermoelectric performance and atomic-resolution interfacial structures in BiSbTe thermo-electro-magnetic nanocomposites incorporating magnetocaloric LaFeSi nanoparticles显示文摘Incorporating magnetic nanoparticles in thermoelectric(TE)materials introduce magnetic interfaces with additional electron and phonon scattering mechanism for high TE performance.However,the influence of heterogeneous interfaces between magnetic nanoparticles and TE matrix on electronic and thermal transport remains elusive in the thermo-electric-magnetic nanocomposites.Here,using p-type TE material Bi_(0.3)Sb_(1.7)Te_(3)(BST)as matrix and magnetocaloric(MC)material La(Fe_(0.92)Co_(0.08))_(11.9)Si_(1.1)(LFS)nanoparticles as a second phase,TE/MC nanocomposites xLFS/BST(x=0.1%,0.2%,0.3% and 0.4%)were synthesized using spark plasma sintering method.The atomic-resolution interfacial structures demonstrate that Te vacancies originating from LFS-BST interfacial reaction decreases the hole concentration of the LFS/BST nanocomposites and enhances the Seebeck coefficient.The LFS/BST nanocomposites exhibit lower thermal conductivity due to enhanced phonon scattering by interfaces and defects.All the nanocomposites have higher ZT than BST matrix,with 0.2% LFS/BST nanocomposite achieving highest ZT=1.11 at 380 K.At working current 1.4 A,the device fabricated using 0.2% LFS/BST nanocomposite achieves maximal cooling temperature 4.9 K,which is 58% higher than the matrix.Moreover,the MC properties are retained in all the nanocomposites,which make them a promising candidate to achieve high TE performance and dual TE/MC properties for future applications. | Lin Xing Wenjun Cui Xiahan Sang Fengxia Hu Ping Wei Wanting Zhu Xiaolei Nie Qingjie Zhang Wenyu Zhao | 2021 | Journal of Materiomics2021，7，5： | 1 |
| 3 | Spin polarization strategy to deploy proton resource over atomic-level metal sites for highly selective CO_(2) electrolysis显示文摘Unlocking of the extremely inert C=O bond during electrochemical CO_(2) reduction demands subtle regulation on a key“resource”,protons,necessary for intermediate conversion but also readily trapped in water splitting,which is still challenging for developing efficient single-atom catalysts limited by their structural simplicity usually incompetent to handle this task.Incorporation of extra functional units should be viable.Herein,a proton deployment strategy is demonstrated via“atomic and nanostructured iron(A/N-Fe)pairs”,comprising atomically dispersed iron active centers spin-polarized by nanostructured iron carbide ferromagnets,to boost the critical protonation steps.The as-designed catalyst displays a broad window(300 mV)for CO selectivity>90%(98%maximum),even outperforming numerous cutting-edge M–N–C systems.The well-placed control of proton dynamics by A/N-Fe can promote*COOH/*CO formation and simultaneously suppress H2 evolution,benefiting from the magnetic-proximity-induced exchange splitting(spin polarization)that properly adjusts energy levels of the Fe sites’d-shells,and further those of the adsorbed intermediates’antibonding molecular orbitals. | Yingjie Zhao Xinyue Wang Xiahan Sang Sixing Zheng Bin Yang Lecheng Lei Yang Hou Zhongjian Li | 2022 | Frontiers of Chemical Science and Engineering2022，16，12： | 0 |
| 4 | Atomic defects,functional groups and properties in MXenes显示文摘MXenes,a new family of functional two-dimensional(2 D) materials,have shown great potential for an extensive variety of applications within the last decade.Atomic defects and functional groups in MXenes are known to have a tremendous influence on the functional properties.In this review,we focus on recent progress in the characterization of atomic defects and functional group chemistry in MXenes,and how to control them to directly influence various properties(e.g.,electron transport,Li^(+) adsorption,hydrogen evolution reaction(HER) activity,and magnetism) of 2 D MXenes materials.Dynamic structural transformations such as oxidation and growth induced by atomic defects in MXenes are also discussed.The review thus provides perspectives on property optimization through atomic defect engineering,and bottom-up synthesis methods based on defect-assisted homoepitaxial growth of MXenes. | Wenjun Cui Zhi-Yi Hu Raymond RUnocic Gustaaf Van Tendeloo Xiahan Sang | 2021 | Chinese Chemical Letters2021，32，1： | 0 |
| 5 | Molecular Scaffold Growth of Two-Dimensional, Strong Interlayer-Bonding-Layered Materials显示文摘Currently,most two-dimensional(2D)materials that are of interest to emergent applications have focused on van der Waals–layered materials(VLMs)because of the ease with which the layers can be separated(e.g.,graphene).Strong interlayer-bonding-layered materials(SLMs)in general have not been thoroughly explored,and one of the most critical present issues is the huge challenge of their preparation,although their physicochemical proper-ty transformation should be richer than VLMs and deserves greater attention.MAX phases are a classi-cal kind of SLM. | Mengqi Zeng Yunxu Chen Enze Zhang Jiaxu Li Rafael G.Mendes Xiahan Sang Shulin Luo Wenmei Ming Yuhao Fu Mao-Hua Du Lijun Zhang David S.Parker Raymond R.Unocic Kai Xiao Chenglai Wang Tao Zhang Yao Xiao Mark H,Rummeli Faxian Xiu Lei Fu | 2019 | CCS Chemistry2019，1，1： | 0 |
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