New Platinum Bimetallic Surfaces, M/Pt(111) and Pt/M/Pt(111) (M = Mo, Zn, and Co), for Furfural Adsorption

A practical method to increase the catalytic selectivity of multifunctional furfural molecules is the design of bimetallic catalytic surfaces by using promoters. Cheaper promoters were used to modify and design new catalysts to improve catalytic activity, selectivity, and economic efficiency. Bimetallic Pt(111) catalysts were designed by modifying Mo, Zn, and Co promoters, and their effect on furfural adsorption was investigated using density functional theory (DFT) calculations in two forms: overlayer and sublayer. By comparison of the segregation energy, the d-band center, and the work function, the overlayer surfaces were found to be more active. Adsorption of furfural on bimetallic surfaces in different directions was investigated by optimizing the orientations of furfural on the catalyst surfaces, analyzing PDOS plots, calculating the charge density difference, and estimating parameters of adsorption energy and work function variation. In both overlayer and sublayer systems, the Mo promoter exhibited the best performance, and the Mo/Pt bimetallic catalyst was recognized as the most active catalytic system. In overlayer systems, the Mo and Co promoters improved the catalytic capabilities of platinum. Also, the sublayer systems showed similar adsorption behaviors to platinum.