Fundamental studies of electrocatalysis for ethanol fuel cells by DFT atomistic simulation

The ethanol oxidation reaction (EOR) has gained tremendous attention worldwide in electrocatalysis and fuel cells. Ethanol as a fuel has superiority in sustainability, renewability, low toxicity, and high theoretical energy den-sity compared with hydrogen and methanol. The electrooxidation of ethanol is hard to be achieved without the help of platinum (Pt)-group catalysts. How-ever, the scarcity of Pt has led to its high price, which significantly limits industrial production. Much effort has been devoted to palladium (Pd), an-other Pt-group metal with a larger reserve than Pt. A great many experimental works have been conducted to search for high-performance Pd-based cata-lysts. However, theoretical research is still lacking, including the mechanistic investigation and the rational design of electrocatalysts. Therefore, the first-principle calculations within the density functional theory (DFT) framework, which are powerful tools for theoretical studies, explore the heterogeneous catalytic reaction in direct ethanol fuel cell (DEFC). The ethanol electrooxi-dation reaction on Pd and Pd-based systems is studied, mainly on the activity and selectivity, respectively. [...]