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| 1 | A chemical perspective on high pressure crystal structures and properties显示文摘The general availability of third generation synchrotron sources has ushered in a new era of high pressure research.The crystal structure of materials under compression can now be determined by X-ray diffraction using powder samples and,more recently,from multi-nano single crystal diffraction.Concurrently,these experimental advancements are accompanied by a rapid increase in computational capacity and capability,enabling the application of sophisticated quantum calculations to explore a variety of material properties.One of the early surprises is the finding that simple metallic elements do not conform to the general expectation of adopting 3D close-pack structures at high pressure.Instead,many novel open structures have been identified with no known analogues at ambient pressure.The occurrence of these structural types appears to be random with no rules governing their formation.The adoption of an open structure at high pressure suggested the presence of directional bonds.Therefore,a localized atomic hybrid orbital description of the chemical bonding may be appropriate.Here,the theoretical foundation and experimental evidence supporting this approach to the elucidation of the high pressure crystal structures of groupⅠandⅡelements and polyhydrides are reviewed.It is desirable and advantageous to extend and apply established chemical principles to the study of the chemistry and chemical bonding of materials at high pressure. | John S.Tse | 2020 | National Science Review2020，7，1： | 1 |
| 2 | Identifying the Zn-Co binary as a robust bifunctional electrocatalyst in oxygen reduction and evolution reactions via shifting the apexes of the volcano plot显示文摘The performance of an electrocatalyst is closely correlated with the binding strength of key oxygencontaining intermediates,i.e.,*OOH,*O and*OH,in the oxygen reduction reaction(ORR)and oxygen evolution reaction(OER).Facile strategies to achieve favorable binding strength of these oxygen-containing species are urgently demanded,yet it still remains great challenges.Herein,the Zn-Co bimetallic isolation,which serves as an ideal model,is studied systematically by the density functional theory(DFT).Reaction activity volcano plots are built from 48 models,among them the ZnCoN6-gra(I)configuration is confirmed to be the most stable,featured of the strongest interaction with the oxygen-containing species.Optimal △G*O(free energy change of an atomic oxygen containing intermediate)is facilitated,which effectively drifts the volcano peaks of ORR and OER closer to each other,enabling promising bifunctional catalyst.Moreover,the small overpotential in the simulation of protonation and oxidation by hydroxy groups rationalizes the durability of the catalyst in both acid and alkaline media. | Jing Wang Rui Xu Yuling Sun Qian Liu Meirong Xia Yan Li Faming Gao Yufeng Zhao John S.Tse | 2021 | Journal of Energy Chemistry2021，30，4： | 1 |
| 3 | 低地幔条件下的碳酸盐熔体显示文摘Carbonate melts at high pressure and temperature conditions are crucial to the deep carbon cycle and play critical roles in the dynamics and evolution of Earth’s mantle.Melting of carbon-bearing rocks,which generates carbonatitic and carbonated silicate melts in the mantle,has been suggested as the primary agents for the outgassing of carbon from Earth’s interior dictating the deep carbon cycle. | 吴旻 姜杰浩 John S.Tse Yuanming Pan | 2022 | Science Bulletin2022，67，13： | 0 |
| 4 | Theory-directed discovery of high-temperature superconductivity in clathrate hydrides at high pressure显示文摘The search for room-temperature superconductivity has been one of the great challenges in condensedmatter physics ever since the first observation of superconductivity with a critical temperature(T_(c))of 4 K in mercury in 1911.In recent years,we have been witness to the successful observation of superconductivity in highly compressed SH_(3)(T_(c)=203 K at 155 GPa)and classes of clathrate hydrides(e.g.,CaH_(6),YH_(6),YH_(9),LaH_(10)). | Xin Zhong John S.Tse Russell J.Hemley Hanyu Liu | 2022 | The Innovation2022，3，2： | 0 |
| 5 | An automated predictor for identifying transition states in solids显示文摘The minimum energy path(MEP)and transition state are two key parameters in the investigation of the mechanisms of chemical reactions and structural phase transformations.However,determination of transition paths in solids is challenging.Here,we present an evolutionary method to search for the lowest energy path and the transition state for pressure-induced structural transformations in solids without any user input or prior knowledge of possible paths.Instead,the initial paths are chosen stochastically by connecting randomly selected atoms from the initial to final structure.The MEP of these trials paths were computed and ranked in order of their energies.The matrix particle swarm optimization algorithm is then used to generate improved transition paths.The procedure is repeated until the lowest energy MEP is found.This method is validated by reproducing results of several known systems.The new method also successfully located the MEP for the direct low-temperature pressure induced transformation of face centered-cubic(FCC)silicon to the simple hexagonal(sh)phase and FCC lithium to a complex body centered-cubic cI16 high-pressure phase.The proposed method provides a convenient,robust,and reliable approach to identify the MEP of phase transformations.The method is general and applicable to a variety of problems requiring the location of the transition state. | Ketao Yin Pengyue Gao Xuecheng Shao Bo Gao Hanyu Liu Jian Lv John S.Tse Yanchao Wang Yanming Ma | 2020 | npj Computational Materials2020，，1： | 0 |
| 6 | 理论预言和实验合成:具有N_(6)环的六氮化钨新材料显示文摘Nitrogen is the most abundant gas in the atmosphere.It is a critical element for creating and sustaining life.The nitrogen atom is the fundamental ingredient for building proteins and aminoacids in all living things.The nucleic acids,such as DNA,are carriers of genetic information and quintessence for life[1]. | John S.Tse | 2021 | Science Bulletin2021，66，14： | 0 |
| 7 | Engineering the synergistic effect of carbon dots-stabilized atomic and subnanometric ruthenium as highly efficient electrocatalysts for robust hydrogen evolution显示文摘Currently,the most efficient electrocatalyst for the hydrogen evolution reaction(HER)in water dissociation is Pt-based catalyst.Unfortunately,the high cost and less than perfect efficiency hinder wide-range industrial/technological applications.Here,by controlling the treatment temperature of tris(2,2-bipyridine)ruthenium dichloride hexahydrate,synthesis of compounds with novel ruthenium single/dual atoms(Ru S/DAs)mixed with Ru nanoclusters(Ru S/DAs+Ru NCs)and supported by carbon dots is demonstrated.These compounds are shown to be highly efficient and competitive catalysts for hydrogen evolution.Ru S/DAs+Ru NCs exhibit very high activity,with overpotentials of 15 and 40mV at a current density of 10mA/cm2 in 1.0mol/L KOH and 0.5mol/L H2SO4,respectively.Furthermore,the composites are found to possess outstanding stability and rapid HER kinetics.X ray absorption fine structure analysis,supported by density functional theory calculations,shows charge rearrangement in single-atomic Ru,and the Ru dual sites promote active hydrogen adsorption and recombination.Ru S/DAs and Ru NCs demonstrate high electroactivity due to the electroactive Ru 4d orbitals.The introduction of Ru NCs activates the carbon support,providing a high electronic conductivity to transfer electrons from Ru NCs to Ru S/DAs,and facilitates water dissociation for the HER process. | Yuan Liu Ning Chen Weidong Li Mingzi Sun Tong Wu Bolong Huang Xue Yong Qinghua Zhang Lin Gu Haoqiang Song Robert Bauer John S.Tse Shuang-Quan Zang Bai Yang Siyu Lu | 2022 | SmartMat2022，3，2： | 0 |
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