Interface promoted CO2 methanation: A theoretical study of Ni/La2O3
作者:Huang, MX (Huang, Meng-Xia)[ 1 ] ; Liu, F (Liu, Fen)[ 2,3 ] ; He, CC (He, Chang-Chun)[ 1 ] ; Yang, SQ (Yang, Shu-Qing)[ 2 ] ; Chen, WY (Chen, Wan-Yu)[ 1 ] ; Ouyang, LZ (Ouyang, Liuzhang)[ 2,3 ] ; Zhao, YJ (Zhao, Yu-Jun)[ 1,3 ]
CHEMICAL PHYSICS LETTERS
卷: 768
文献号: 138396
DOI: 10.1016/j.cplett.2021.138396
出版年: APR 2021
文献类型:Article
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摘要
We have conducted theoretical study on Ni/La2O3 interface and clean Ni surface to promote the efficiency of CO2 methanation following experimental observation. A feasible interface between La2O3(0 1 1) and Ni(1 1 1) is constructed with a reasonable mismatch. The evolution of the main intermediates during CO2 methanation together with activation barriers and reaction energies for specific elementary steps are determined for both Ni and interface surfaces. We reveal that the La2O3 phase in the interface plays a part in binding carbon dioxide to form lanthanum carbonate, resulting in an estimated two-order faster reaction rate with respect to the pure Ni surface.
关键词
作者关键词:Theoretical calculation; CO2 methanation; Ni/La2O3 interface; Interface stability
作者信息
通讯作者地址:
South China University of Technology South China Univ Technol, Dept Phys, Guangzhou 510640, Peoples R China.
通讯作者地址: Zhao, YJ (通讯作者)
显示更多 South China Univ Technol, Dept Phys, Guangzhou 510640, Peoples R China.
地址:
显示更多 [ 1 ] South China Univ Technol, Dept Phys, Guangzhou 510640, Peoples R China
显示更多 [ 2 ] South China Univ Technol, Sch Mat Sci & Engn, Guangzhou 510640, Peoples R China
显示更多 [ 3 ] South China Univ Technol, Key Lab Adv Energy Storage Mat Guangdong Prov, Guangzhou 510640, Peoples R China
电子邮件地址:zhaoyj@scut.edu.cn
基金资助致谢
基金资助机构显示详情 授权号
National Natural Science Foundation of China (NSFC)
51621001
12074126
National Natural Science Foundation of Guangdong Province
2016A030312011
Key Research and Development Project of Guangdong Province
2020B0303300001
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出版商
ELSEVIER, RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS
期刊信息
Impact Factor (影响因子): Journal Citation Reports
类别 / 分类
研究方向:Chemistry; Physics
Web of Science 类别:Chemistry, Physical; Physics, Atomic, Molecular & Chemical