Single Au Anion Can Catalyze Acetylene Hydrochlorination: Tunable Catalytic Performance from Rational Doping

doi:10.1021/acs.jpcc.9b07557

IMR OpenIR

	Single Au Anion Can Catalyze Acetylene Hydrochlorination: Tunable Catalytic Performance from Rational Doping
	Ali, Sajjad 1,2; Olanrele, Samson 1,3; Liu, TianFu 1,3; Lian, Zan 1,3; Si, Chaowei 1,3; Yang, Min 1,3; Li, Bo 1
通讯作者	Li, Bo(boli@imr.ac.cn)
	2019-12-05
发表期刊	JOURNAL OF PHYSICAL CHEMISTRY C
ISSN	1932-7447
卷号	123 期号:48 页码:29203-29208
摘要	In this work, for the first time it is demonstrated that supported single Au in either a positive or a negative charge state can catalyze acetylene hydrochlorination competitively with regard to other reported Au catalysts by using first-principle calculations. The nitrogen and boron dopants on the single-walled carbon nanotube (SWCNT) not only behave as stable anchoring positions for the single Au but also effectively adjust the electronic structure of Au. It is revealed that Au becomes positively and negatively charged on nitrogenand boron-doped SWCNT, respectively. The different charge state of Au directly influences the interactions with the reactants C2H2. Moreover, the charge transfer during C2H2 adsorption exhibits an opposite effect for Au cation and anion. Therefore, the dopant on the support is effectively a tool to tune the properties of the supported single Au. The reaction obeys an Eley-Rideal-like mechanism, in which C2H2 binds first, followed by HCI activation and product formation. Detailed reaction pathway analysis reveals that both positively and negatively charged Au are active acetylene hydrochlorination catalysts with comparable reaction barriers. The current work not only broadens the scope of Au catalysts in acetylene hydrochlorination, with the inclusion of negative Au, but also verifies the effectiveness of support doping to tune the catalytic performance.
资助者	NSFC ; Natural Science Foundation of LiaoNing Province ; 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)
DOI	10.1021/acs.jpcc.9b07557
收录类别	SCI
语种	英语
资助项目	NSFC[21573255] ; Natural Science Foundation of LiaoNing Province[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 ; Science & Technology - Other Topics ; Materials Science
WOS类目	Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS记录号	WOS:000501623100014
出版者	AMER CHEMICAL SOC
引用统计	被引频次：32[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/321006/136229
专题	中国科学院金属研究所
通讯作者	Li, Bo
作者单位	1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, 72 Wenhua Rd, Shenyang 110016, Liaoning, Peoples R China 2.Univ Chinese Acad Sci, 19A Yuquan Rd, Beijing 100049, 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,Olanrele, Samson,Liu, TianFu,et al. Single Au Anion Can Catalyze Acetylene Hydrochlorination: Tunable Catalytic Performance from Rational Doping[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2019,123(48):29203-29208.
APA	Ali, Sajjad.,Olanrele, Samson.,Liu, TianFu.,Lian, Zan.,Si, Chaowei.,...&Li, Bo.(2019).Single Au Anion Can Catalyze Acetylene Hydrochlorination: Tunable Catalytic Performance from Rational Doping.JOURNAL OF PHYSICAL CHEMISTRY C,123(48),29203-29208.
MLA	Ali, Sajjad,et al."Single Au Anion Can Catalyze Acetylene Hydrochlorination: Tunable Catalytic Performance from Rational Doping".JOURNAL OF PHYSICAL CHEMISTRY C 123.48(2019):29203-29208.