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Mechanism of Methanol Synthesis from CO 2 Hydrogenation over Cu/γ-Al 2 O 3 Interface: Influences of Surface Hydroxylation.
- Source :
- Catalysts (2073-4344); Sep2023, Vol. 13 Issue 9, p1244, 15p
- Publication Year :
- 2023
-
Abstract
- The adsorption and hydrogenation of carbon dioxide on γ-Al<subscript>2</subscript>O<subscript>3</subscript>(110) surface-supported copper clusters of different sizes are investigated using density functional theory calculations. Our results show that the activation of CO<subscript>2</subscript> is most obvious at the Cu/γ-Al<subscript>2</subscript>O<subscript>3</subscript> interface containing the size-selected Cu<subscript>4</subscript> cluster. It is interesting that the CO<subscript>2</subscript> activation is more pronounced at the partially hydroxyl-covered interface. The catalytic mechanisms of CO<subscript>2</subscript> conversion to methanol at the dry and hydroxylated Cu<subscript>4</subscript>/γ-Al<subscript>2</subscript>O<subscript>3</subscript> interfaces via the formate route and the pathway initiated through the hydrogenation of carbon monoxide produced by the reverse water–gas shift reaction are further explored. On both interfaces, the formate pathway is identified as the preferred reaction pathway, in which the hydrogenation of HCOO to H<subscript>2</subscript>COO is the rate-limiting step (RLS). However, since the surface OH group can act as a hydrogen source in some elementary reactions, unlike the dry surface, the production of H<subscript>2</subscript>COOH species along the formate pathway is found at the hydroxylated interface. In addition, the introduction of OH at the interface leads to an increase in the kinetic barrier of the RLS, indicating that surface hydroxylation has a negative effect on the catalytic activity of CO<subscript>2</subscript> conversion to CH<subscript>3</subscript>OH at the Cu/γ-Al<subscript>2</subscript>O<subscript>3</subscript> interface. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 20734344
- Volume :
- 13
- Issue :
- 9
- Database :
- Complementary Index
- Journal :
- Catalysts (2073-4344)
- Publication Type :
- Academic Journal
- Accession number :
- 172411008
- Full Text :
- https://doi.org/10.3390/catal13091244