Theoretical Analysis of Metals Supported on Tungsten Oxide Nanowires (W18O49) for Water Dissociation Reaction

Abstract

AbstractPt is the cause of the high total cost of fuel cells and electrolyzers, leading to difficult commercialization. Here, various types of metal atoms, i.e., Pt, Pd, Ni, Ir, Ag, and Rh, suitable for catalysts are used and supported by W18O49 nanowires for oxygen evolution reaction (OER) by the density functional theory (DFT) method. Four adsorbate molecules involved in OER were tested on adsorption energy: OH, O, OOH, and OO. Although the adsorption energy of these adsorbate molecules indicates that W18O49 has low adsorption energy, the Gibbs free energy diagram demonstrates that W18O49 has high OER reaction energy. Pt, Pd, Ni, and Rh have the lowest Gibbs energy to initiate the reaction and reasonable Gibbs free energy for other OER reactions. Bimetallic or trimetallic active sites can be developed along with selecting other metals with Pt, Pd, Rh, and Ni to reduce the Gibbs free energy difference for the decomposition of OH to O and OOH to H2O. Ag metal can also be applied as a second or third metal because Ag exhibits a relatively low Gibbs free energy difference in the O to OOH step. A selectivity study of each step on bimetallic and trimetallic active sites needs to be performed.