Hydrogenation of Acetone to Isopropanol on β-Mo₂C (100): A First-Principles Study
ORAL
Abstract
Abstract
Isopropanol is an important chemical widely used as a solvent, disinfectant, and intermediate in pharmaceutical and industrial applications. In this study, first-principles density functional theory (DFT) calculations were performed to investigate the reaction mechanism of acetone hydrogenation on the β-Mo2C (100) surface. The adsorption energies and reaction pathways of acetone, isopropanol, hydrogen, and key intermediates were analyzed to identify the preferred adsorption sites and activation barriers. The results show that the Mo-terminated β-Mo2C (100) surface strongly adsorbs acetone and enables its stepwise hydrogenation to isopropanol; however, the hydrogenation process exhibits a relatively higher activation barrier of approximately 2.60 eV, suggesting limited catalytic activity. These findings demonstrate that while β-Mo2C is a stable catalyst for acetone hydrogenation, further modification, such as metal doping, would be needed to reduce the activation energy and the hydrogenation performance.
This work was supported by the Ruth & William Kistler, Jr. Endowment and the Norman Lee Conger Memorial Endowment at The University of Tulsa. The research used the Titan supercomputer at Oral Roberts University and the OSCER resources at the University of Oklahoma.
Isopropanol is an important chemical widely used as a solvent, disinfectant, and intermediate in pharmaceutical and industrial applications. In this study, first-principles density functional theory (DFT) calculations were performed to investigate the reaction mechanism of acetone hydrogenation on the β-Mo2C (100) surface. The adsorption energies and reaction pathways of acetone, isopropanol, hydrogen, and key intermediates were analyzed to identify the preferred adsorption sites and activation barriers. The results show that the Mo-terminated β-Mo2C (100) surface strongly adsorbs acetone and enables its stepwise hydrogenation to isopropanol; however, the hydrogenation process exhibits a relatively higher activation barrier of approximately 2.60 eV, suggesting limited catalytic activity. These findings demonstrate that while β-Mo2C is a stable catalyst for acetone hydrogenation, further modification, such as metal doping, would be needed to reduce the activation energy and the hydrogenation performance.
This work was supported by the Ruth & William Kistler, Jr. Endowment and the Norman Lee Conger Memorial Endowment at The University of Tulsa. The research used the Titan supercomputer at Oral Roberts University and the OSCER resources at the University of Oklahoma.
–
Presenters
-
Deependra p Shah
- University of Tulsa