Insights into the adsorption/desorption of CO2 and CO on single-atom Fe-nitrogen-graphene catalyst under electrochemical environment

doi:10.1016/j.jechem.2020.04.016

	Insights into the adsorption/desorption of CO2 and CO on single-atom Fe-nitrogen-graphene catalyst under electrochemical environment
	Li, Jiejie1,2,3 ; Liu, Jian1 ; Yang, Bo1
	2021-02
发表期刊	JOURNAL OF ENERGY CHEMISTRY
ISSN	2095-4956
卷号	53 页码:20-25
发表状态	已发表
DOI	10.1016/j.jechem.2020.04.016
摘要	Single-atom metal-nitrogen-graphene (M-N-Gra) catalysts are promising materials for electrocatalytic CO2 reduction reaction (CO2RR). However, theoretical explorations on such systems were greatly hindered because of the complexity in modeling solid/liquid interface and electrochemical environment. In the current work, we investigated two crucial processes in CO2RR, i.e. adsorption and desorption of CO2 and CO at Fe-N4 center, with an explicit aqueous model. We used the ab initio molecular dynamics simulations associated with free energy sampling methods and electrode potential analysis to estimate the energetics under electrochemical environment, and found significant difference in aqueous solution compared with the same process in vacuum. The effect of applied electrode potential on the adsorption structures, charge transfer and free energies of both CO2 and CO on Fe-N-Gra was thoroughly discussed. These findings bring insights in fundamental understandings of the CO2RR process under realistic conditions, and facilitate future design of efficient M-N-Gra-based CO2RR catalysts. © 2020
关键词	Adsorption Carbon dioxide Catalysts Charge transfer Electrochemical electrodes Free energy Graphene Molecular dynamics Nitrogen Reaction kineticsAb initio molecular dynamics simulation Adsorption and desorptions Adsorption structures Adsorption/desorption Electrocatalytic Electrochemical environments Electrode potentials Realistic conditions
收录类别	EI ; SCIE
语种	英语
WOS研究方向	Chemistry ; Energy & Fuels ; Engineering
WOS类目	Chemistry, Applied ; Chemistry, Physical ; Energy & Fuels ; Engineering, Chemical
WOS记录号	WOS:000600825100003
出版者	Elsevier B.V., Netherlands
EI主题词	Iron compounds
原始文献类型	Article
引用统计
文献类型	期刊论文
条目标识符	https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/124524
专题	物质科学与技术学院_硕士生物质科学与技术学院_PI研究组_杨波组物质科学与技术学院_博士生
通讯作者	Liu, Jian; Yang, Bo
作者单位	1.School of Physical Science and Technology, ShanghaiTech University, Shanghai; 201210, China; 2.CAS Key Laboratory of Low-Carbon Conversion Science & Engineering, Shanghai Advanced Research Institute, Chinese Academy of Sciences, Shanghai; 201210, China; 3.University of Chinese Academy of Sciences, Bejing; 100049, China
第一作者单位	物质科学与技术学院
通讯作者单位	物质科学与技术学院
第一作者的第一单位	物质科学与技术学院
推荐引用方式 GB/T 7714	Li, Jiejie,Liu, Jian,Yang, Bo. Insights into the adsorption/desorption of CO2 and CO on single-atom Fe-nitrogen-graphene catalyst under electrochemical environment[J]. JOURNAL OF ENERGY CHEMISTRY,2021,53:20-25.
APA	Li, Jiejie,Liu, Jian,&Yang, Bo.(2021).Insights into the adsorption/desorption of CO2 and CO on single-atom Fe-nitrogen-graphene catalyst under electrochemical environment.JOURNAL OF ENERGY CHEMISTRY,53,20-25.
MLA	Li, Jiejie,et al."Insights into the adsorption/desorption of CO2 and CO on single-atom Fe-nitrogen-graphene catalyst under electrochemical environment".JOURNAL OF ENERGY CHEMISTRY 53(2021):20-25.