| Abstract |
The local coordination environment of anchoring single-atom metal is the design core of single-atom catalysts (SACs). In this study, several kinds of single-atom M (M = Co, Ni, Cu, Pt, Pd and Ru) anchored over the dual-coordination N and other heteroatom (B/C/N/O/S/P)-doped graphene catalysts (M-N3-B/C/N/O/S/P SACs) were theoretically predicted and indirectly supported by the reported experiment to tune catalytic performance of C2H2 selective hydrogenation. Co-N3C catalyst was screened out to exhibit high C2H4 selectivity and activity, and better stability in C2H2 selective hydrogenation. More electrons loss of single-atom Co corresponds to weaker C2H4 adsorption energy to improve C2H4 selectivity. Further, C2H4 activity has an inverted volcano relationship with d-band center in Co SACs. This work provides a theoretical basis to screen and design SACs with better structural stability and excellent catalytic performance by adjusting the local coordination atom and metal types of metal SACs. |
| Authors |
Xuebai Lan , Wen Zhao  , Maohong Fan  , Qianqian Wang , Riguang Zhang
|
| Journal Info |
Elsevier BV | Chemical Engineering Science , vol: 265
, pages: 118242 - 118242
|
| Publication Date |
10/28/2023 |
| ISSN |
0009-2509 |
Type |
article |
| Open Access |
bronze
|
| DOI |
https://doi.org/10.1016/j.ces.2022.118242 |
| Keywords |
Metal-Support Interactions (Score: 0.563002) , Supported Catalysts (Score: 0.537076) , Selective Hydrogenation (Score: 0.532635) , Environmental Catalysis (Score: 0.525638)
|
