| Density Functional Theory Study of a Graphdiyne-Supported Single Au Atom Catalyst for Highly Efficient Acetylene Hydrochlorination | |
| Ali, Sajjad1,2; Lian, Zan1; Li, Bo1 | |
| Corresponding Author | Li, Bo(boli@imr.ac.cn) |
| 2021-06-25 | |
| Source Publication | ACS APPLIED NANO MATERIALS
 |
| ISSN | 2574-0970 |
| Volume | 4Issue:6Pages:6152-6159 |
| Abstract | In this work, supported single Au on graphdiyne is examined as an efficient catalyst for acetylene hydrochlorination. The adsorption of reactants C2H2 and HCl has a paramount influence on the reaction mechanism. It is indicated that C2H2 adsorption is much stronger than the counterpart of HCl for most of the investigated cases. An Eley-Rideal (E-R) mechanism is first investigated, which is initiated with C2H2 adsorption. In the following steps, the adsorbed C2H2 becomes the site to bind and activate HCl, which leads to formation of the product. It is also revealed that single Au experienced a redox cycle along the reaction pathway. The largest barrier is calculated to be 0.57 eV, corresponding to the product desorption. On the other hand, a novel Langmuir-Hinshelwood (L-H)-like mechanism is also reported, which started with coadsorption of HCI and C2H2. It is noted that the barriers of the LH mechanism are smaller than those of the ER mechanism. Moreover, supported single Au on graphdiyne has much improved performance than the counterpart on pristine graphene and single-walled carbon nanotube support. This work clearly demonstrated the superior performance of supported single Au in acetylene hydrochlorination and the potential of novel support graphdiyne in single-atom catalysis. |
| Keyword | single-atom catalyst graphdiyne acetylene hydrochlorination reaction mechanism density functional theory |
| Funding Organization | National Natural Science Foundation of China ; ShenYang National Laboratory for Materials Science ; Southern University of Science and Technology ; China Postdoc Council ; Special Program for Applied Research on Super Computation of the NSFC Guangdong Joint Fund (the second phase) |
| DOI | 10.1021/acsanm.1c00945 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | National Natural Science Foundation of China[21573255] ; ShenYang National Laboratory for Materials Science ; Southern University of Science and Technology ; China Postdoc Council ; Special Program for Applied Research on Super Computation of the NSFC Guangdong Joint Fund (the second phase)[U1501501] |
| WOS Research Area | Science & Technology - Other Topics ; Materials Science |
| WOS Subject | Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary |
| WOS ID | WOS:000668366800057 |
| Publisher | AMER CHEMICAL SOC |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/160048 |
| 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, Shenyang 110016, Liaoning, Peoples R China 2.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China |
| Recommended Citation GB/T 7714 | Ali, Sajjad,Lian, Zan,Li, Bo. Density Functional Theory Study of a Graphdiyne-Supported Single Au Atom Catalyst for Highly Efficient Acetylene Hydrochlorination[J]. ACS APPLIED NANO MATERIALS,2021,4(6):6152-6159. |
| APA | Ali, Sajjad,Lian, Zan,&Li, Bo.(2021).Density Functional Theory Study of a Graphdiyne-Supported Single Au Atom Catalyst for Highly Efficient Acetylene Hydrochlorination.ACS APPLIED NANO MATERIALS,4(6),6152-6159. |
| MLA | Ali, Sajjad,et al."Density Functional Theory Study of a Graphdiyne-Supported Single Au Atom Catalyst for Highly Efficient Acetylene Hydrochlorination".ACS APPLIED NANO MATERIALS 4.6(2021):6152-6159. |
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