Elucidation of the surface structure-selectivity relationship in ethanol electro-oxidation over platinum by density functional theory

作者：Sheng, Tian^*; Lin, Wen-Feng; Sun, Shi-Gang^*

来源：Physical Chemistry Chemical Physics, 2016, 18(23): 15501-15504.

DOI：10.1039/c6cp02484j

• SINGLE-CRYSTAL ELECTRODES
• LOW CO2 SELECTIVITY
• ALCOHOL FUEL-CELL
• ELECTROCHEMICAL OXIDATION
• METAL-CATALYSTS
• FORMIC-ACID
• C-C
• PD
• ELECTROCATALYSIS
• DEHYDROGENATION

We have successfully built a general framework to comprehend the structure-selectivity relationship in ethanol electrooxidation on platinum by density functional theory calculations. Based on the reactionmechanisms on three basal planes and five stepped surfaces, it was found that only (110) and n(111) x ( 110) sites can enhance CO2 selectivity but other non-selective step sites are more beneficial to activity.

• 出版日期2016-6-21
• 单位厦门大学