期刊
ELECTROCATALYSIS
卷 8, 期 6, 页码 577-586出版社
SPRINGER
DOI: 10.1007/s12678-017-0370-1
关键词
Electrocatalysis; Heterogeneous catalysis; Methanol oxidation; Pt(111); Quantum Chemistry; Density functional theory; Theoretical electrochemistry
资金
- German Research Foundation (DFG) [GR 1503/21-2]
- Germany Research Foundation (DFG) [INST 40/467-1 FUGG]
The catalytic oxidation of methanol on Pt(111) has been addressed based on first-principles electronic structure calculations. The chemical environment corresponding to the conditions in heterogeneous and electrocatalysis has been taken into account in a grand-canonical approach. Furthermore, the aqueous electrolyte in electrocatalysis has been described in an implicit solvent model. Thus, we find characteristic differences between the methanol oxidation paths in heterogeneous and electrocatalysis. The presence of the aqueous electrolyte stabilizes reaction intermediates containing hydrophilic groups thus also influencing the selectivity in the methanol oxidation. In addition, adsorbed hydrogen on Pt(111) is shown to render the electro-oxidation of methanol less efficient.
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