中文摘要：

采用广义梯度近似（GGA）的密度泛函理论（DFT）（DFT-GGA）并结合平板模型,研究了CO2在HCOO修饰Cu（100）表面的吸附行为.计算结果表明,与清洁Cu（100）表面相比较,CO2在HCOO修饰的Cu（100）表面的吸附强度增强,其线性对称性不存在.究其原因可归结为HCOO的存在使CO2分子带有部分极性,从而使其与Cu（100）表面的作用增强.

英文摘要：

The co-adsorption of CO2 and HCOO on Cu（100） surface was studied by the first-principle DFr-GGA calculations. The calculated stabilization energy of CO2 by co-adsorbed HCOO was -11.10 kJ·mol^-1, which was quite close to the experimental TPD result. The main contribution to the stabilization energy of CO2 came from the strong induced effect of HCOO on the adjacent adsorbed CO2 which increased the interaction of ＂dipolar CO2＂ with the Cu（100）. Moreover, the co-adsorbed HCOO broke the linear symmetry of adsorbed CO2 due to its induced effect and thus enhanced the reaction rate of formate synthesis from CO2/H2 gas feed.