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Single Au Anion Can Catalyze Acetylene Hydrochlorination: Tunable Catalytic Performance from Rational Doping
Ali, Sajjad; Olanrele, Samson; Liu, TianFu; Lian, Zan; Si, Chaowei; Yang, Min; Li, Bo
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.
Indexed BySCI
Language英语
WOS IDWOS:000501623100014
PublisherAMER CHEMICAL SOC
Citation statistics
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/80560
Collection中国科学院金属研究所
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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