
NEWS
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2023.04.14
Our paper entitled 'Role of surface terminations in the chemical stability of CH3NH3PbI3 perovskite in combined light, H2O, and O2 environments: DFT/AIMD calculations and experimental validation' was published in Mater. Today Adv.
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2022.09.23
Our paper entitled 'First-Principles Study on Selenium-doped Li10GeP2S12 Solid Electrolyte: Effects of doping on Moisture Stability and Li-ion Transport Properties' was published in Mater. Today Chem.
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2022.12.20
Our paper entitled 'Density functional theory study on sensing properties of g-C3N4 sheet to atmospheric gasses: Role of zigzag and armchair edges' was published in J. Chin. Chem. Soc.
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2023.03.06
Our paper entitled 'Characterizing the Impact of Mg-Doped Li Metal Anode and Excess Electrons on High Concentration Electrolyte Interfacial Stability: A Theoretical Study' was published in ACS Appl. Energy Mater.
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2022.11.26
Our paper entitled 'Enhancing the stability of the polymeric Lewis-base-assisted dual-phase 3D CsPbBr3–Cs4PbBr6 perovskite by molecular engineering and self-passivation' was published in J. Mater. Chem. C.
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2023.02.07
Our paper entitled 'Mechanistic insights for electroreduction of CO2 on pristine monoclinic α-Bi2O3 (120) surface' was published in Molecular Catalysis
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2022.09.13
Our paper entitled 'Theoretical Insights on Alleviating Lattice-Oxygen Evolution by Sulfur Substitution in Li1.2Ni0.6Mn0.2O2 Cathode Material' was published in Npj Comput. Mater.
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2022.09.05
Our paper entitled 'Unraveling the effects of P and S doping over g-C3N4 in strengthening Lewis basicity for CO2/glycerol conversion: A theoretical and experimental study' was published in Carbon
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2022.08.13
Our paper entitled 'The remarkable performance of a single iridium atom supported on hematite for methane activation: a density functional theory study' was published in RSC Adv.