Data pertaining to the catalytic capabilities of transition metal oxides for fuel cell applications

The burning of fossil fuels produces pollutants and has a negative effect on the environment; however, it is still the primary source of energy for much of the globe today. This is why there has been a surge in interest in studying how to generate energy in a more environmentally friendly and long-term fashion. The widespread use of fuel cell technology—which efficiently converts electrochemical energy to electrical energy while producing almost no carbon emissions—is a prime illustration of this effort. The oxygen reduction reaction (ORR), which is utilized for catalysis inside fuel cell membranes, is slow, and platinum (Pt) is expensive and unstable, which limits the efficiency and broad application of fuel cell technology. This work investigates nanomaterials made of titanium, cobalt, and tungsten oxides as potential inexpensive and active electrocatalysts. Nanomaterials made of cobalt, tungsten, and titanium oxides have become increasingly popular as potential materials with catalytic capabilities that are both inexpensive and effective, especially when compared to conventional platinum catalysts. When used as fuel cell catalysts, the bimetallic compositions of these transition metals and oxygen have been the subject of surprisingly little theoretical and experimental investigation. Crystallographic surfaces of CoWO₄ (011), CoWO₄ (100), CoWO₄ (111), Co₃WO₈ (001), Co₃WO₈ (101), Co₃WO₈ (011), TiWO₄ (100), TiWO₄ (101), and TiWO₄ (110) are the principal focus of this investigation into their catalytic capacities. The electronic characteristics of the structures were studied using Density Functional Theory (DFT) with CASTEP and DMol3, and oxygen adsorption on the different surface configurations was done using the Adsorption Locator module.