SHENG, T., LIN, W-F. and SUN, S-G., 2016. Elucidation of the surface structure-selectivity relationship in ethanol electro-oxidation over platinum by density functional theory. Physical Chemistry Chemical Physics, 18 (23), pp.15501-15504
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 reaction mechanisms on three basal planes and five stepped surfaces, it was found that only (110) and n(111) × (110) sites can enhance CO2 selectivity but other non-selective step sites are more beneficial to activity.
This article was published by the Royal Society of Chemistry as an Open Access article. It is licensed under a Creative Commons Attribution 3.0 Unported Licence.
This work is supported by NSFC (21361140374, 21321062 and 21573183) and EPSRC (EP/I013229/1).