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

doi:10.1002/qua.26418

IMR OpenIR

	The catalytic performance of metal-free defected carbon catalyst towards acetylene hydrochlorination revealed from first-principles calculation
	Ali, Sajjad 1,2; Khan, Muhammad Baber Azam 3; Khan, Said Alam 4; Noora 5
通讯作者	Ali, Sajjad(sajjad@alum.imr.ac.cn)
	2020-08-26
发表期刊	INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
ISSN	0020-7608
页码	8
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.
关键词	acetylene hydrochlorination defected carbon density functional theory metal-free catalyst
资助者	Southern University of Science and Technology ; Special Program for Applied Research on Super Computation of the NSFC Guangdong Joint Fund (the second phase)
DOI	10.1002/qua.26418
收录类别	SCI
语种	英语
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
WOS类目	Chemistry, Physical ; Mathematics, Interdisciplinary Applications ; Quantum Science & Technology ; Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:000563788600001
出版者	WILEY
引用统计	被引频次：13[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/140310
专题	中国科学院金属研究所
通讯作者	Ali, Sajjad
作者单位	1.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Shenyang, Peoples R China 3.Govt Postgrad Coll, Dept Phys, Jehanzeb Coll, Swat, Pakistan 4.Univ Malakand, Dept Phys, Lower Dir, Pakistan 5.Abdul Wali Khan Univ, Govt Girls Degree Coll Lund Khwar, Dept Chem, Mardan, Pakistan
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.