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.