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The stability and reactivity of transition metal atoms supported mono and di vacancies defected carbon based materials revealed from first principles study
Ali, Sajjad; Liu, Tianfu; Lian, Zan; Su, Dang Sheng; Li, Bo
2019-04-15
Source PublicationAPPLIED SURFACE SCIENCE
ISSN0169-4332
Volume473Pages:777-784
AbstractIn 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.
KeywordDefects Single atom catalysis Metal-support interaction
Indexed BySCI
Language英语
WOS IDWOS:000456951700099
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/81187
Collection中国科学院金属研究所
Recommended Citation
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.
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