Single Au atom supported defect mediated boron nitride monolayer as an efficient catalyst for acetylene hydrochlorination: A first principles study

doi:10.1016/j.mcat.2021.111753

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	Single Au atom supported defect mediated boron nitride monolayer as an efficient catalyst for acetylene hydrochlorination: A first principles study
	Ali, Sajjad 1,2; Haneef, Muhammad 3; Akbar, Jehan 3; Ullah, Izaz 4; Ullah, Sami 2; Samad, Abdus 5
通讯作者	Ali, Sajjad(sajjad@alum.imr.ac.cn)
	2021-07-01
发表期刊	MOLECULAR CATALYSIS
ISSN	2468-8231
卷号	511 页码:9
摘要	Hexagonal boron nitride (hBN) with defects shows remarkable performance as catalyst support for single-atom stabilization in several catalytic reactions, such as CO oxidation, N2 fixation, and ORR. However, the anchoring sites for single-atoms and their catalytic performance towards acetylene hydrochlorination still needs a comprehensive investigation. The boron and nitrogen-vacancy in hBN not only stabilizes Au but can also effectively tune its electronic structure. The single-atom Au has charged negatively and positively on hBN with the formation nitrogen (hBNv) and boron (hBvN) vacancy, respectively. The electronic structure analysis, MD simulations, phonon band structure, and migration barrier uncovered the stability of Au supported on hBN. The reaction proceeded either with Eley-Rideal (E-R) mechanism, starting with C2H2 adsorption after that HCl activation, product formation, or with Langmuir-Hinshelwood (L-H) method, starting with co-adsorption of C2H2 and HCl. The L-H mechanism results in a smaller reaction barrier of 0.90 and 1.15 eV compared to the counterpart E-R mechanism with a barrier of 1.14 and 1.25 eV for Au/hBNv and Au/hBvN respectively. Moreover, both Au in cation and anion state can efficiently catalyze acetylene hydrochlorination with a competing energy barrier. Overall, current research gives a comprehensive explanation of the catalytic properties of hBN-based single-atom Au catalyst.
关键词	Defects hexagonal boron nitride single Au catalyst acetylene hydrochlorination DFT
资助者	China Postdoc Council ; Southern University of Science and Technology, Shenzhen, China
DOI	10.1016/j.mcat.2021.111753
收录类别	SCI
语种	英语
资助项目	China Postdoc Council ; Southern University of Science and Technology, Shenzhen, China
WOS研究方向	Chemistry
WOS类目	Chemistry, Physical
WOS记录号	WOS:000687316600004
出版者	ELSEVIER
引用统计	被引频次：23[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/321006/166852
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 Natl Lab Mat Sci, Shenyang 110016, Peoples R China 3.Hazara Univ, Dept Phys, Mansehra 21300, Pakistan 4.Univ Engn & Technol, Peshawar 25120, Pakistan 5.Southern Univ Sci & Technol, Dept Mat Sci & Engn, Shenzhen 518055, Peoples R China
推荐引用方式 GB/T 7714	Ali, Sajjad,Haneef, Muhammad,Akbar, Jehan,et al. Single Au atom supported defect mediated boron nitride monolayer as an efficient catalyst for acetylene hydrochlorination: A first principles study[J]. MOLECULAR CATALYSIS,2021,511:9.
APA	Ali, Sajjad,Haneef, Muhammad,Akbar, Jehan,Ullah, Izaz,Ullah, Sami,&Samad, Abdus.(2021).Single Au atom supported defect mediated boron nitride monolayer as an efficient catalyst for acetylene hydrochlorination: A first principles study.MOLECULAR CATALYSIS,511,9.
MLA	Ali, Sajjad,et al."Single Au atom supported defect mediated boron nitride monolayer as an efficient catalyst for acetylene hydrochlorination: A first principles study".MOLECULAR CATALYSIS 511(2021):9.