Single Au atom supported defect mediated boron nitride monolayer as an efficient catalyst for acetylene hydrochlorination: A first principles study
文献类型：期刊论文
| 作者 | Ali, Sajjad2,3; Haneef, Muhammad4; Akbar, Jehan4; Ullah, Izaz5; Ullah, Sami3; Samad, Abdus1 |
| 刊名 | MOLECULAR CATALYSIS
 |
| 出版日期 | 2021-07-01 |
| 卷号 | 511页码:9 |
| 关键词 | Defects hexagonal boron nitride single Au catalyst acetylene hydrochlorination DFT |
| ISSN号 | 2468-8231 |
| DOI | 10.1016/j.mcat.2021.111753 |
| 通讯作者 | Ali, Sajjad(sajjad@alum.imr.ac.cn) |
| 英文摘要 | Hexagonal boron nitride (hBN) with defects shows remarkable performance as catalyst support for single-atom stabilization in several catalytic reactions, such as CO oxidation, N2 fixation, and ORR. However, the anchoring sites for single-atoms and their catalytic performance towards acetylene hydrochlorination still needs a comprehensive investigation. The boron and nitrogen-vacancy in hBN not only stabilizes Au but can also effectively tune its electronic structure. The single-atom Au has charged negatively and positively on hBN with the formation nitrogen (hBNv) and boron (hBvN) vacancy, respectively. The electronic structure analysis, MD simulations, phonon band structure, and migration barrier uncovered the stability of Au supported on hBN. The reaction proceeded either with Eley-Rideal (E-R) mechanism, starting with C2H2 adsorption after that HCl activation, product formation, or with Langmuir-Hinshelwood (L-H) method, starting with co-adsorption of C2H2 and HCl. The L-H mechanism results in a smaller reaction barrier of 0.90 and 1.15 eV compared to the counterpart E-R mechanism with a barrier of 1.14 and 1.25 eV for Au/hBNv and Au/hBvN respectively. Moreover, both Au in cation and anion state can efficiently catalyze acetylene hydrochlorination with a competing energy barrier. Overall, current research gives a comprehensive explanation of the catalytic properties of hBN-based single-atom Au catalyst. |
| 资助项目 | China Postdoc Council ; Southern University of Science and Technology, Shenzhen, China |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000687316600004 |
| 出版者 | ELSEVIER |
| 资助机构 | China Postdoc Council ; Southern University of Science and Technology, Shenzhen, China |
| 源URL | [http://ir.imr.ac.cn/handle/321006/166851]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Ali, Sajjad |
| 作者单位 | 1.Southern Univ Sci & Technol, Dept Mat Sci & Engn, Shenzhen 518055, Peoples R China 2.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China 3.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 4.Hazara Univ, Dept Phys, Mansehra 21300, Pakistan 5.Univ Engn & Technol, Peshawar 25120, Pakistan |
| 推荐引用方式 GB/T 7714 | Ali, Sajjad,Haneef, Muhammad,Akbar, Jehan,et al. Single Au atom supported defect mediated boron nitride monolayer as an efficient catalyst for acetylene hydrochlorination: A first principles study[J]. MOLECULAR CATALYSIS,2021,511:9. |
| APA | Ali, Sajjad,Haneef, Muhammad,Akbar, Jehan,Ullah, Izaz,Ullah, Sami,&Samad, Abdus.(2021).Single Au atom supported defect mediated boron nitride monolayer as an efficient catalyst for acetylene hydrochlorination: A first principles study.MOLECULAR CATALYSIS,511,9. |
| MLA | Ali, Sajjad,et al."Single Au atom supported defect mediated boron nitride monolayer as an efficient catalyst for acetylene hydrochlorination: A first principles study".MOLECULAR CATALYSIS 511(2021):9. |
入库方式： OAI收割
来源：金属研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。