DFT Study of Acetaldehyde Oxidation on Pt5/SnO2 (110) as a New PEM Catalyst

Owing to higher reactive lattice oxygen sites and low cost, Pt5/SnO2(110) is introduced as a proper substitute to the classic SnO2 catalyst that is used for improving the ethanol oxidation reaction in direct ethanol fuel cells[1-2]. The detailed adsorption of Acetaldehyde as one of the most important intermediates of the ethanol oxidation procedure into carbon dioxide and water on the Pristine SnO2(110) and Pt5/SnO2(110) surfaces was investigated by Density Functional Theory calculations with the Quantum Espresso Pakage. In order to go further and gain insight into the binding features of Pt5/SnO2(110) with acetaldehyde, the structural and electronic parameters such as adsorption energy of each constituent, band structures and density of states (DOS) properties were scrutinized. Based on the results, It is found that composition of Pt5/SnO2 structure play a significant role in the acetaldehyde Oxidation. The interaction of Acetaldehyde with the surface of catalyst leads to the notable differences in catalyst structure and conductivity (Figure1.). These findings may provide insights into the structural and electronic properties of acetaldehyde intermediate on Pt5/SnO2 and will help us to enhance our knowledge about manipulating effects on physical and chemical properties of SnO2 and its derivatives.