التفاصيل البيبلوغرافية
| العنوان: |
Selective Hydrogenation of CO 2 to CH 3 OH on a Dynamically Magic Single-Cluster Catalyst: Cu 3 /MoS 2 /Ag(111) |
| المؤلفون: |
Yawan Wang (13752541), Yandi Zhu (7329536), Xiaowen Zhu (4566520), Jinlei Shi (5152940), Xiaoyan Ren (488385), Lili Zhang (120447), Shunfang Li (3857143) |
| سنة النشر: |
2022 |
| مصطلحات موضوعية: |
Biochemistry, Cell Biology, Molecular Biology, Evolutionary Biology, Sociology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, limiting reaction barrier, like electronic feature, like electronic characteristics, highly efficient single, frontier orbital accounts, dynamically magic single, shell electronic structures, 1 – 8, 8 , 7 , 3 , 2 , strong cu –, magic clusters due, efficient selective hydrogenation, selective hydrogenation, z <, n <, ∼ 1, symmetric structures, sub ><, well recognized, though cu |
| الوصف: |
Selective hydrogenation of carbon dioxide (CO 2 ) into value-added chemicals via highly efficient catalysts is of great significance in CO 2 conversion and utilization. Here, taking Cu N /MoS 2 /Ag(111) heterostructures ( N = 1–8) as prototypical examples, we theoretically establish a concept of a dynamically magic single-cluster catalyst (DMSCC) for high-efficient selective hydrogenation of CO 2 to CH 3 OH. It is found that, though Cu 2 and Cu 8 in the gas phase are well recognized as magic clusters due to closed-shell electronic structures, Cu 3 and Cu 7 become new magic clusters when deposited on MoS 2 /Ag(111) due to their high-symmetric structures and strong Cu–S ionic bonding. Moreover, the dynamic evolution of the geometric structure of the Cu 3 species with an alkali-metal-like electronic feature and the d z 2 frontier orbital accounts for its highly selective catalytic activity for CO 2 reduction to CH 3 OH rather than HCOO with a low rate-limiting reaction barrier of ∼1.10 eV. However, the deposited Cu 7 is relatively highly inert toward CO 2 activation because of its halogen-element-like electronic characteristics. The present findings on DMSCC are expected to be constructive in design and fabrication of highly efficient single-atomic-scale catalysts for CO 2 activation and conversion. |
| نوع الوثيقة: |
article in journal/newspaper |
| اللغة: |
unknown |
| العلاقة: |
https://figshare.com/articles/journal_contribution/Selective_Hydrogenation_of_CO_sub_2_sub_to_CH_sub_3_sub_OH_on_a_Dynamically_Magic_Single-Cluster_Catalyst_Cu_sub_3_sub_MoS_sub_2_sub_Ag_111_/21776826Test |
| DOI: |
10.1021/acscatal.2c05072.s001 |
| الإتاحة: |
https://doi.org/10.1021/acscatal.2c05072.s001Test |
| حقوق: |
CC BY-NC 4.0 |
| رقم الانضمام: |
edsbas.587B0CCA |
| قاعدة البيانات: |
BASE |
