### 混合式格点法研究氧在银或银合金表面的吸附动力学

1. 复旦大学化学系
• 发布日期:1995-07-15

### A mixed type grid method study on the dynamics of oxygen adsorption on silver of silver alloy surface

LU JING;XIE YING;JIANG FENGLIN

• Published:1995-07-15

The dynamics of oxygen adsorption on silver or silver alloy surface has been studied with a mixed typegrid method. The method modifies the first step calculation procedure of the ususl mixed type grid method, reducing the cpu time for about 3 orders of magnititude and keeping the original calculation precision unchanged. Theresults of calculation show that the threshold value of adsorption, corresponding roughly to the experimental activation energy, is 6.29kJ/mol, and the steady oxygen adsorption does not present when the momentum of oxygen is more than 45a.u. or when the proportion of gold in Ag-Au alloy is more than 0.30. These results are in agreement with experiments. The calculation result shows no oxygen atom resulting from O~2 direct dissociation, this supports the complex multi-step reaction mechanism of oxygen adsorption on silver surface proposed by Charles. The calculation result also shows that adsorption of oxygen on silver is easier for a vibration excited oxygen molecule than for a ground state one.