The catalytic performance of metal-free defected carbon catalyst towards acetylene hydrochlorination revealed from first-principles calculation

doi:10.1002/qua.26418

CORC > 金属研究所 > 中国科学院金属研究所

	The catalytic performance of metal-free defected carbon catalyst towards acetylene hydrochlorination revealed from first-principles calculation
	Ali, Sajjad 1,5; Khan, Muhammad Baber Azam 2; Khan, Said Alam 3; Noora 4
刊名	INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
	2020-08-26
页码	8
关键词	acetylene hydrochlorination defected carbon density functional theory metal-free catalyst
ISSN号	0020-7608
DOI	10.1002/qua.26418
通讯作者	Ali, Sajjad(sajjad@alum.imr.ac.cn)
英文摘要	Defected carbon materials as a metal-free catalyst have shown superior stability and catalytic performance in the acetylene hydrochlorination reaction. Through density functional theory (DFT) calculations, for the first time, several different defected configurations comprising mono and divacancies and Stone Wales defect on single-walled carbon nanotubes (SWCNTs) have been used as a direct catalyst for acetylene hydrochlorination reaction. These defective sites on SWCNTs are the most active site for acetylene hydrochlorination reaction compare to pristine SWCNT. The different configurations of defects have different electronic structures, which specify that monovacancy defects have more states adjacent to the Fermi level. The reactant acetylene (C2H2) adsorbed strongly compared to hydrogen chloride (HCl) and expected to be the initial step of the reaction. Acetylene adsorbed strongly at monovacancy defected SWCNT compared to other investigated defects. Reaction pathway analysis revealed that mono- and divacancy defected SWCNTs have minimum energy barriers and show extraordinary performance toward acetylene hydrochlorination. This work suggests the potential of metal-free defected carbon in catalyzing acetylene hydrochlorination and provides a solid base for future developments in acetylene hydrochlorination.
资助项目	Southern University of Science and Technology ; Special Program for Applied Research on Super Computation of the NSFC Guangdong Joint Fund (the second phase)[U1501501]
WOS研究方向	Chemistry ; Mathematics ; Physics
语种	英语
出版者	WILEY
WOS记录号	WOS:000563788600001
资助机构	Southern University of Science and Technology ; 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/321006/140309]
专题	金属研究所_中国科学院金属研究所
通讯作者	Ali, Sajjad
作者单位	1.Chinese Acad Sci, Inst Met Res, Shenyang, Peoples R China 2.Govt Postgrad Coll, Dept Phys, Jehanzeb Coll, Swat, Pakistan 3.Univ Malakand, Dept Phys, Lower Dir, Pakistan 4.Abdul Wali Khan Univ, Govt Girls Degree Coll Lund Khwar, Dept Chem, Mardan, Pakistan 5.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China
推荐引用方式 GB/T 7714	Ali, Sajjad,Khan, Muhammad Baber Azam,Khan, Said Alam,et al. The catalytic performance of metal-free defected carbon catalyst towards acetylene hydrochlorination revealed from first-principles calculation[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2020:8.
APA	Ali, Sajjad,Khan, Muhammad Baber Azam,Khan, Said Alam,&Noora.(2020).The catalytic performance of metal-free defected carbon catalyst towards acetylene hydrochlorination revealed from first-principles calculation.INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,8.
MLA	Ali, Sajjad,et al."The catalytic performance of metal-free defected carbon catalyst towards acetylene hydrochlorination revealed from first-principles calculation".INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2020):8.