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郭新闻论文成果：A combined experimental and DFT study of H2O effect on In2O3/ZrO2 catalyst for CO2 hydrogenation to methanol
CO2 hydrogenation Methanol In2O3/ZrO2 catalyst Water effect Oxygen vacancies Density functional theory (DFT) Reaction mechanisms
2023/3/6
CO2 hydrogenation with renewable energy is one of the promising approaches to mitigate CO2 emissions and produce sustainable chemicals and fuels. The effect of adding H2O in the feed gas on the activi...
DFT Calculation on 76 Polychlorophenazines: Their Thermodynamic Function and Implication of Cl Substituted Position
DFT 76 Polychlorophenazines Thermodynamic Function
2009/9/2
Thermodynamic functions, including enthalpy (Hθ) and entropy (Sθ) for 76 polychlorophenazines (PCPZs) in the gas state at 298.15 K and 101.325 kPa, have been calculated using the B3LYP/6-3...