吸附
动能
消散
分子动力学
化学物理
分子
粘着概率
色散(光学)
密度泛函理论
材料科学
化学
热力学
计算化学
物理化学
解吸
物理
经典力学
光学
有机化学
作者
Maryam Naderian,Axel Groß
摘要
The adsorption dynamics of water on Pt(111) was studied using ab initio molecular dynamics simulations based on density functional theory calculations including dispersion corrections. Sticking probabilities were derived as a function of initial kinetic energy and water coverage. In addition, the energy distribution upon adsorption was monitored in order to analyze the energy dissipation process. We find that on the water pre-covered surface the sticking probability is enhanced because of the attractive water-water interaction and the additional effective energy dissipation channels to the adsorbed water molecules. The water structures forming directly after the adsorption on the pre-covered surfaces do not necessarily correspond to energy minimum structures.
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