| 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 Author | Li, Bo(boli@imr.ac.cn) |
| 2019-12-05 | |
| Source Publication | JOURNAL OF PHYSICAL CHEMISTRY C
 |
| ISSN | 1932-7447 |
| Volume | 123Issue:48Pages:29203-29208 |
| Abstract | 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. |
| Funding Organization | 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 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | 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 Research Area | Chemistry ; Science & Technology - Other Topics ; Materials Science |
| WOS Subject | Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary |
| WOS ID | WOS:000501623100014 |
| Publisher | AMER CHEMICAL SOC |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/136231 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Li, Bo |
| Affiliation | 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 |
| 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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