Interface promoted CO2 methanation: A theoretical study of Ni/La2O3

时间:2021-04-23作者:浏览量:352


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

 

: 768

文献号: 138396

 

DOI: 10.1016/j.cplett.2021.138396

 

出版年: APR 2021

 

文献类型:Article

 

查看期刊影响力

 

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

查看基金资助信息  

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