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Single Au Anion Can Catalyze Acetylene Hydrochlorination: Tunable Catalytic Performance from Rational Doping
Ali, Sajjad1,2; Olanrele, Samson1,3; Liu, TianFu1,3; Lian, Zan1,3; Si, Chaowei1,3; Yang, Min1,3; Li, Bo1
Corresponding AuthorLi, Bo(boli@imr.ac.cn)
2019-12-05
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
ISSN1932-7447
Volume123Issue:48Pages:29203-29208
AbstractIn 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.
Funding OrganizationNSFC ; 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)
DOI10.1021/acs.jpcc.9b07557
Indexed BySCI
Language英语
Funding ProjectNSFC[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 Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS IDWOS:000501623100014
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/136229
Collection中国科学院金属研究所
Corresponding AuthorLi, Bo
Affiliation1.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
Recommended Citation
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.
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