The stability and reactivity of transition metal atoms supported mono and di vacancies defected carbon based materials revealed from first principles study

doi:10.1016/j.apsusc.2018.12.153

CORC > 金属研究所 > 中国科学院金属研究所

	The stability and reactivity of transition metal atoms supported mono and di vacancies defected carbon based materials revealed from first principles study
	Ali, Sajjad 1,2; Liu, Tianfu 2,3; Lian, Zan 2,3; Su, Dang Sheng 2; Li, Bo 2
刊名	APPLIED SURFACE SCIENCE
	2019-04-15
卷号	473 页码:777-784
关键词	Defects Single atom catalysis Metal-support interaction
ISSN号	0169-4332
DOI	10.1016/j.apsusc.2018.12.153
通讯作者	Su, Dang Sheng(dssu@imr.ac.cn) ; Li, Bo(boli@imr.ac.cn)
英文摘要	In this work first principles DFT calculation were carried out to identify the active center for 3d, 4d and 5d transition metal (TM) atoms adsorption on the surface of graphene (G) and single walled carbon nanotube (SWCNT) with mono (m)- and di-vacancy defects. The stability of TM atoms on the surface of pristine, defected G and SWCNT have been investigated by calculating binding energy of TM atoms at different sites. Inverse relationship was found among binding energy, bond distance and d-band center of TM atoms. When the binding energy increases, d-band center and bond distance experiences a decrease in their values; and more charge is transferred to the support from TM atoms and vice versa. Sc, Rh, and Ir have strongest binding energy among all kinds of TM elements while Au, Ag and Zn have smallest adsorption energy. Oxygen molecule (O-2) adsorbed on the surface of V, Nb and W TM atoms have stronger binding energy compared to Zn, Ag and Pt. Furthermore, O-2 adsorption and dissociation barrier is estimated to be small and is related with the binding energy of supported metal atoms. Our calculation sheds the light on the future applications of metal-carbon based catalysis.
资助项目	NSFC[21573255] ; NSFC[51521091] ; Strategic Priority Research Program of the Chinese Academy of Sciences[XDA09030103] ; Liaoning Province Science Foundation[20180510014] ; Institute of Metal Research[Y3NBA211A1] ; State Key Laboratory of Catalytic Materials and Reaction Engineering (RIPP, SINOPEC) ; Special Program for Applied Research on Super Computation of the NSFC Guangdong Joint Fund (the second phase)[U1501501]
WOS研究方向	Chemistry ; Materials Science ; Physics
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000456951700099
资助机构	NSFC ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Liaoning Province Science Foundation ; Institute of Metal Research ; State Key Laboratory of Catalytic Materials and Reaction Engineering (RIPP, SINOPEC) ; Special Program for Applied Research on Super Computation of the NSFC Guangdong Joint Fund (the second phase)
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/131140]
专题	金属研究所_中国科学院金属研究所
通讯作者	Su, Dang Sheng; Li, Bo
作者单位	1.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China 3.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Liaoning, Peoples R China
推荐引用方式 GB/T 7714	Ali, Sajjad,Liu, Tianfu,Lian, Zan,et al. The stability and reactivity of transition metal atoms supported mono and di vacancies defected carbon based materials revealed from first principles study[J]. APPLIED SURFACE SCIENCE,2019,473:777-784.
APA	Ali, Sajjad,Liu, Tianfu,Lian, Zan,Su, Dang Sheng,&Li, Bo.(2019).The stability and reactivity of transition metal atoms supported mono and di vacancies defected carbon based materials revealed from first principles study.APPLIED SURFACE SCIENCE,473,777-784.
MLA	Ali, Sajjad,et al."The stability and reactivity of transition metal atoms supported mono and di vacancies defected carbon based materials revealed from first principles study".APPLIED SURFACE SCIENCE 473(2019):777-784.