The catalytic performance of metal-free defected carbon catalyst towards acetylene hydrochlorination revealed from first-principles calculation
文献类型：期刊论文
| 作者 | Ali, Sajjad4,5; Khan, Muhammad Baber Azam2; Khan, Said Alam3; Noora1 |
| 刊名 | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
 |
| 出版日期 | 2020-08-26 |
| 页码 | 8 |
| ISSN号 | 0020-7608 |
| 关键词 | acetylene hydrochlorination defected carbon density functional theory metal-free catalyst |
| DOI | 10.1002/qua.26418 |
| 通讯作者 | Ali, Sajjad(sajjad@alum.imr.ac.cn) |
| 英文摘要 | Defected carbon materials as a metal-free catalyst have shown superior stability and catalytic performance in the acetylene hydrochlorination reaction. Through density functional theory (DFT) calculations, for the first time, several different defected configurations comprising mono and divacancies and Stone Wales defect on single-walled carbon nanotubes (SWCNTs) have been used as a direct catalyst for acetylene hydrochlorination reaction. These defective sites on SWCNTs are the most active site for acetylene hydrochlorination reaction compare to pristine SWCNT. The different configurations of defects have different electronic structures, which specify that monovacancy defects have more states adjacent to the Fermi level. The reactant acetylene (C2H2) adsorbed strongly compared to hydrogen chloride (HCl) and expected to be the initial step of the reaction. Acetylene adsorbed strongly at monovacancy defected SWCNT compared to other investigated defects. Reaction pathway analysis revealed that mono- and divacancy defected SWCNTs have minimum energy barriers and show extraordinary performance toward acetylene hydrochlorination. This work suggests the potential of metal-free defected carbon in catalyzing acetylene hydrochlorination and provides a solid base for future developments in acetylene hydrochlorination. |
| 资助项目 | Southern University of Science and Technology ; Special Program for Applied Research on Super Computation of the NSFC Guangdong Joint Fund (the second phase)[U1501501] |
| WOS研究方向 | Chemistry ; Mathematics ; Physics |
| 语种 | 英语 |
| 出版者 | WILEY |
| WOS记录号 | WOS:000563788600001 |
| 资助机构 | Southern University of Science and Technology ; Special Program for Applied Research on Super Computation of the NSFC Guangdong Joint Fund (the second phase) |
| 源URL | [http://ir.imr.ac.cn/handle/321006/140309]  |
| 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.Abdul Wali Khan Univ, Govt Girls Degree Coll Lund Khwar, Dept Chem, Mardan, Pakistan 2.Govt Postgrad Coll, Dept Phys, Jehanzeb Coll, Swat, Pakistan 3.Univ Malakand, Dept Phys, Lower Dir, Pakistan 4.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China 5.Chinese Acad Sci, Inst Met Res, Shenyang, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ali, Sajjad,Khan, Muhammad Baber Azam,Khan, Said Alam,et al. The catalytic performance of metal-free defected carbon catalyst towards acetylene hydrochlorination revealed from first-principles calculation[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2020:8. |
| APA | Ali, Sajjad,Khan, Muhammad Baber Azam,Khan, Said Alam,&Noora.(2020).The catalytic performance of metal-free defected carbon catalyst towards acetylene hydrochlorination revealed from first-principles calculation.INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,8. |
| MLA | Ali, Sajjad,et al."The catalytic performance of metal-free defected carbon catalyst towards acetylene hydrochlorination revealed from first-principles calculation".INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2020):8. |
入库方式： OAI收割
来源：金属研究所
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