التفاصيل البيبلوغرافية
| العنوان: |
Mechanism of Selective Hydrogenation of 4‑Nitrophenylacetylene Using Pt–Zn Intermetallic Nanoparticles: The Role of Hydrogen Coverage |
| المؤلفون: |
Xujian Chen (9753749), Chengcheng Kong (6576422), Huaquan Huang (11597257), De-Li Chen (777911), Fang-Fang Wang (1769221), Fumin Zhang (1931026), Weidong Zhu (316428) |
| سنة النشر: |
2021 |
| المجموعة: |
Smithsonian Institution: Digital Repository |
| مصطلحات موضوعية: |
Medicine, Evolutionary Biology, Ecology, Space Science, Biological Sciences not elsewhere classified, thus dramatically affecting, positive zn species, moderate hydrogen coverage, 12h – ptzn, 022 ̅) model, reducible functional groups, 2 , functional groups, well explaining, various intermediates, recent work, profoundly affect, overall barrier, much lower, metal surfaces, high selectivity, experimental observation, excellent transformation, carefully evaluated, bonding strength, bare surface, aminophenylacetylene using, adsorption structures, adsorption selectivity, adsorption modes |
| الوصف: |
Selective hydrogenation of the nitroaromatics containing other reducible functional groups is very important, but the mechanism still remains controversial. Inspired by recent work on the excellent transformation of 4-nitrophenylacetylene into 4-aminophenylacetylene using the Pt–Zn intermetallic nanoparticles as catalysts (Nat. Commun. 2019, 10, 3787), theoretical investigations have been performed to unravel the mechanism. Both the positive Zn species and the moderate hydrogen coverage were found to profoundly affect the adsorption structures and the bonding strength of the functional groups, thus dramatically affecting the adsorption selectivity. In contrast to the bare surface that the hydrogenation of the −CC group competes with the −NO 2 group, the overall barrier for the hydrogenation of the −NO 2 group on the 12H–PtZn (022̅) model is 0.90 eV, much lower than those of the −CC group for various intermediates by at least 0.28 eV, well explaining the experimental observation of the very high selectivity and conversion. The computational results strongly support that the pre-adsorbed hydrogen greatly changes the adsorption modes of the reactants and alters the reaction mechanism and, therefore, should be carefully evaluated for the hydrogenation of nitroaromatics on metal surfaces. |
| نوع الوثيقة: |
article in journal/newspaper |
| اللغة: |
unknown |
| Relation: |
https://figshare.com/articles/journal_contribution/Mechanism_of_Selective_Hydrogenation_of_4_Nitrophenylacetylene_Using_Pt_Zn_Intermetallic_Nanoparticles_The_Role_of_Hydrogen_Coverage/16861972 |
| DOI: |
10.1021/acs.jpcc.1c07572.s001 |
| الاتاحة: |
https://doi.org/10.1021/acs.jpcc.1c07572.s001 |
| Rights: |
CC BY-NC 4.0 |
| رقم الانضمام: |
edsbas.BAF16BB0 |
| قاعدة البيانات: |
BASE |