Transition metal oxide catalytic abilities for fuel cell applications: Density functional theory (DFT) studies

S. B. Boshoman, O. S. Fatoba, O. O. Dada, T. C. Jen

Research output: Contribution to journalArticlepeer-review


Because of its heavy reliance on fossil fuels, the world's existing energy supply releases pollutants into the atmosphere. Researchers have conducted extensive studies on greener energy sources, particularly fuel cell technology, which generates power from electrochemical energy while emitting minimal carbon. But there are obstacles to fuel cell efficiency and commercialization, such as the slow oxygen reduction reaction (ORR) and the expensive and unstable platinum (Pt) catalysts used in fuel cell membranes. This work explores the use of tungsten oxide, cobalt, and titanium oxide nanoparticles as inexpensive, active electrocatalysts. Despite extensive research on the monoxides of these metals, their bimetallic compositions when combined with oxygen to function as fuel cell catalysts remain poorly understood. This work evaluates the catalytic capabilities of the crystallographic surfaces of these oxides using Density Functional Theory (DFT) via CASTEP and DMol3, as well as the Adsorption Locator module. These surfaces, which include CoWO4, Co3WO8, and TiWO4, have different levels of stability and reactivity when it comes to absorbing hydrogen and oxygen. This makes them potentially useful for changing the hydrogen oxidation and oxygen reduction reactions in fuel cells.

Original languageEnglish
Article number109125
JournalMaterials Today Communications
Publication statusPublished - Jun 2024


  • Computational studies
  • Density functional theory
  • Electrocatalysts
  • Fuel cells
  • Nanostructured oxides
  • Transition metal oxides

ASJC Scopus subject areas

  • General Materials Science
  • Mechanics of Materials
  • Materials Chemistry


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