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A study of synthesis gas conversion to methane and methanol over a Mo6P3 cluster using density functional theory
| Title | A study of synthesis gas conversion to methane and methanol over a Mo6P3 cluster using density functional theory |
| Publication Type | Journal Article |
| Year of Publication | 2008 |
| Authors | Zaman S, Smith K |
| Journal | Molecular Simulation |
| Volume | 34 |
| Pagination | 1073-1084 |
| Type of Article | Article |
| ISBN Number | 0892-7022 |
| Accession Number | http://apps.isiknowledge.com/InboundService.do?Func=Frame&product=WOS&action=retrieve&SrcApp=EndNote&Init=Yes&SrcAuth=ResearchSoft&mode=FullRecord&UT=000261088400023 |
| Keywords | CARBON-MONOXIDE, CO, DESIGN, DFT, ETHANOL, H-2, HIGHER ALCOHOL, HYDROGENATION, METHANE, METHANOL, molybdenum phosphide, PATHS, PES, SYNTHESIS CATALYSTS, SYNTHESIS GAS, TRANSITION-METAL PHOSPHIDES |
| Abstract | Synthesis gas (CO+H2) conversion to CH4 and CH3OH over a MoP catalyst has been examined using density functional theory and a Mo6P3 cluster model of the MoP surface. A model of synthesis gas conversion was developed by calculating adsorption energies of all possible arrangements of stable surface intermediates on Mo6P3. For CH4 formation, the potential energy surface (PES) followed the route (Had addition at each step is assumed but not shown) COadCHOadCH2OadCH2OHadCH2.ad+H2OadCH3.ad+H2OadCH4+H2O and CH3OH followed COadCHOadCH2OadCH2OHadCH3OHad. The activation energy for the formation of CH3OH from hydroxymethyl (100.9kcal/mol) is higher than for the formation of methylene and water (40.3kcal/mol), suggesting that CH4 rather than CH3OH will be produced from synthesis gas over MoP catalysts. |
| URL | http://apps.isiknowledge.com/InboundService.do?Func=Frame&product=WOS&action=retrieve&SrcApp=EndNote&Init=Yes&SrcAuth=ResearchSoft&mode=FullRecord&UT=000261088400023 |
| Alternate Journal | Mol. Simul. |
