| Abstract |
Hydroxyl is the primary oxygen-containing product in syngas conversion since the O atom of CO is predominantly removed as the hydroxyl and water. Meanwhile, the surface OH intermediate is in a dynamic change during the reaction process, it is hard to identify the function mechanism of surface OH in experiment. This theoretical study is designed to reveal the function of OH intermediate performed as hydrogenating species or co-adsorbed promoter in syngas-to-hydrocarbons. Here, Ni-catalyzed CO methanation and Co-based FTS to C2 hydrocarbons are considered. The results revealed that the dominant function of OH intermediate in tuning catalytic performance of syngas conversion closely depends on the types of metal catalysts and catalyzed reactions. In the Ni-catalyzed CO methanation, surface OH intermediate mainly acts as the hydrogenating species to enhance the activity and selectivity of CH4. In the Co-catalyzed FTS to C2 hydrocarbons, surface OH intermediate mainly regards as the hydrogenating species to promote the formation of main CH monomer and acts as the co-adsorbed promoter to facilitate C2 hydrocarbons generation. The analysis of electronic properties revealed the essential attributes of new OH-assisted catalytic function in syngas conversion. |
| Authors |
Zun Guan , Wen Zhao  , Qianqian Wang , Maohong Fan  , Debao Li , Riguang Zhang
|
| Journal Info |
Elsevier BV | Fuel , vol: 343
, pages: 127967 - 127967
|
| Publication Date |
7/1/2023 |
| ISSN |
0016-2361 |
Type |
article |
| Open Access |
closed
|
| DOI |
https://doi.org/10.1016/j.fuel.2023.127967 |
| Keywords |
Metal-Support Interactions (Score: 0.485637)
|
