A barrier for the Al-13(-) + O-2 reaction and its implication for the chemisorption of O-2 on Al(111)
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摘要The chemisorption of O-2 on Al(111), a model reaction for surface oxidation and catalysis, has been a long standing puzzle due to the presence of a reaction barrier in experiment, not reproduced in theory, which is often explained by non-adiabatic effects. We demonstrate in this Letter, by using Al-13(-) as a cluster model for Al(111), that self-interaction errors in the commonly used exchange-correlation functionals are responsible for the missing barrier by overestimating the charge transfer along the reaction path. Such errors should be an important consideration in the theoretical modeling of surface and cluster oxidation processes. (C) 2010 Elsevier B. V. All rights reserved.
著者Yuan QH, Li JB, Fan XL, Lau WM, Liu ZF
期刊名稱Chemical Physics Letters
出版年份2010
月份4
日期1
卷號489
期次1-3
出版社ELSEVIER SCIENCE BV
頁次16 - 19
國際標準期刊號0009-2614
電子國際標準期刊號1873-4448
語言英式英語
Web of Science 學科類別Chemistry; Chemistry, Physical; CHEMISTRY, PHYSICAL; Physics; Physics, Atomic, Molecular & Chemical; PHYSICS, ATOMIC, MOLECULAR & CHEMICAL

上次更新時間 2021-30-04 於 01:19