Abstract
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.
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