Abstract
Today, a large portion of the world's energy supply is generated from the combustion of fossil
fuels, which releases pollutants and detrimentally impacts the environment. For this reason, the
development of cleaner and more sustainable means to source energy has gained tremendous
research interest. A prominent example of this pursuit is the adoption of fuel cell technology which
efficiently transforms electrochemical energy to electrical energy with little to no carbon
emissions. However, the efficiency and widespread adoption of fuel cell technology is
bottlenecked by the sluggish oxygen reduction reaction (ORR), the stability and cost of platinum
(Pt) which is used for the catalysis inside the fuel cell membrane. This study explores oxides of
titanium, cobalt, and tungsten nanomaterials as active and low-cost electrocatalysts. Oxides of
cobalt, tungsten, and titanium nanomaterials have impressively gained popularity over the years
as prospective materials that not only are affordable compared to commercial platinum catalyst
but can also exhibit the catalytic properties effectively. A lot ofresearch is found on the monoxides
of titanium, cobalt, and tungsten as electrocatalysts; however, very little theoretical and
experimental studies have offered insights into the bimetallic compositions of these transition
metals in conjunction with oxygen as fuel cell catalysts. The primary objective of this study was
to examine and evaluate the catalytic capabilities of crystallographic surfaces; CoWO4(0ll),
CoWO4(l00), CoWO4(1 l l), Co3WOs(00l), Co3WOs(l0l), Co3WOs(0l l), TiWO4(lO0),
TiWO4(10l). Density Functional Theory (DFT) is employed to study the electronic properties of
the structures through CASTEP and DMol3, while the Adsorption Locator module was employed
for oxygen adsorption on the varied surface structures. The prevalence of electron-rich energy
states, notably within the conduction band across all surfaces, suggests significant potential for
enhanced catalytic activity, improved conductivity, and more efficient electron transfer kinetics