MULTIDIMENSIONAL POTENTIAL-ENERGY SURFACE FOR H-2 DISSOCIATION OVER CU(111)
MULTIDIMENSIONAL POTENTIAL-ENERGY SURFACE FOR H-2 DISSOCIATION OVER CU(111)
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DOI：
10.1103/physrevlett.73.1400
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发表时间：
1994-09-05
影响因子：
8.6
通讯作者：
NORSKOV, JK
中科院分区：
文献类型：
--
作者：
HAMMER, B;SCHEFFLER, M;NORSKOV, JK
在广义梯度近似下，我们采用从头算密度泛函方法研究了H-2分子在Cu（111）表面上的解离过程.解离的最小势垒为0.5 eV，并显示出大的晶格内的晶胞和强烈的依赖于分子取向。根据实验，预计解离强烈依赖于平移、振动和旋转自由度。我们表明，即使是贵金属，d电子是重要的分子表面相互作用。
We present ab initio density functional calculations within the generalized gradient approximation for H-2 dissociating over Cu(111). The minimum barrier for dissociation is 0.5 eV and shows large corrugation within the unit cell and a strong dependence on the molecular orientation. Dissociation is predicted to depend strongly on translational, vibrational, and rotational degrees of freedom in accordance with experiment. We show that even for a noble metal, the d electrons are important for the molecule-surface interaction.