A computational study of adsorption and activation of CO2 and H-2 over Fe(100) surface
发表时间：2019-03-10
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- 论文类型：
- 期刊论文
- 第一作者：
- Wang, Haozhi
- 合写作者：
- Nie, Xiaowa,Guo, Xinwen,Song, Chunshan
- 发表时间：
- 2016-09-01
- 发表刊物：
- 13th International Conference on Carbon Dioxide Utilization (ICCDU)
- 收录刊物：
- SCIE、EI、CPCI-S、Scopus
- 文献类型：
- J
- 卷号：
- 15
- 期号：
- ,SI
- 页面范围：
- 107-114
- ISSN号：
- 2212-9820
- 关键字：
- Carbon dioxide; Hydrogen; Adsorption; Fe; Density functional theory
- 摘要：
- Periodic density functional theory calculations were performed to investigate the adsorption and activation of CO2 and H-2 over Fe(10 0) surface. Four stable adsorption configurations of CO2 were identified and the energetically most stable adsorption was found to occur on the 4-fold hollow site where the C atom of CO2 sits right above the second layer Fe atom and the two O atoms bound at the center of two Fe-Fe bridge bonds on the surface. H-2 molecule dissociates to H* atoms upon adsorption. Only when H-2 adsorbs on the top sites of the metal surface it can be stabilized in an associative or molecular form. Small energy barriers were found for H-2 dissociation on Fe(10 0) which indicates that H-2 dissociates very fast on the catalyst surface. CO2 adsorption stability could be influenced by the surface coverage of H*. We observed a significant decrease of CO2 adsorption strength when surface H* coverage becomes higher than 2/3 ML. (C) 2016 Elsevier Ltd. All rights reserved.
- 是否译文：
- 否
