CO adsorption on W(100) during temperature-programmed desorption: A combined density functional theory and kinetic Monte Carlo study
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- 作者：Marvin A. Albao ; maalbao@up.edu.ph ; Allan Abraham B. Padama
- 关键词：Desorption ; Tungsten ; Temperature-programmed desorption ; Density functional theory ; Kinetic Monte Carlo simulation
- 刊名：Applied Surface Science
- 出版年：2017
- 出版时间：28 February 2017
- 年：2017
- 卷：396
- 期：Complete
- 页码：1282-1288
- 全文大小：2024 K
- 卷排序：396
文摘
Combined DFT and KMC study investigates TPD profiles of CO/W(100). Study shows CO is dissociatively rather than molecularly chemisorbed on W(100). The 3 peaks in TPD profile are due to environment-dependent desorption barriers.