Computational Modelling of Nickel Oxide is Helping Power Sustainable Energy

Computational Insights for Clean Energy 

Inside the Department of Chemistry at the University of Guelph, Dr. Leanne D. Chen and master’s student Brendan Paget are working to uncover how a single material could help drive the next generation of clean-energy technology. Their recent research focuses on nickel oxide, an abundant, low-cost catalyst that shows promise in transforming ammonia into power for fuel-cell systems. 

Using density functional theory, a computational approach that models how atoms interact during chemical reactions, the team examines the molecular-level details that determine how efficiently energy can be produced. Their work contributes to the growing body of research aimed at advancing sustainable and affordable alternatives to fossil-fuel-based energy. 

“I’ve always been interested in fuel cells,” Paget says. “My goal is to improve the ammonia oxidation reaction for fuel cells of the future.” 

Building on the Nickel Story 

The team’s exploration of nickel oxide builds upon years of research into related materials such as nickel hydroxide and nickel oxyhydroxide. Earlier studies revealed how these compounds behave under different electrochemical conditions, but nickel oxide filled an important gap. 

By mapping the stable phases of these materials under varying environments, the group discovered that nickel oxide exhibits unique surface behavior that enables reaction pathways not observed before. In particular, oxygen atoms within its crystal lattice known as lattice oxygen were found to participate directly in the ammonia oxidation reaction. This insight reshaped the understanding of how nickel-based catalysts function and opened new directions for materials design. 

Simulating the Invisible 

Density functional theory overcomes a common issue where catalytic reactions occur too quickly or at scales too small to measure directly. 

“This approach gives us the accuracy we need to test ideas before we ever go to the lab,” Chen says. “It’s a bridge between theory and experiment.” 

Through these simulations, the researchers can control conditions and observe reaction steps individually, identifying which processes determine efficiency. Their findings show that nickel oxide performs differently from traditional platinum catalysts, which are expensive and prone to deactivation. Nickel oxide, by contrast, remains stable and can form valuable compounds such as nitrite and nitrate, key intermediates in sustainable fuel production. 

Designing Better Catalysts 

The team’s modelling also suggests that doping nickel-based materials with small amounts of other metals, like cobalt or copper, could improve electrochemical activity. These dopants change the energy thresholds at which reactions occur, fine-tuning the catalyst’s performance. 

While scaling computational insights to industrial systems remains challenging, Chen says that simulations provide a roadmap for smarter material design. 

Their research guides experimental chemists toward catalysts that could accelerate the transition to a sustainable economy. 

The team hopes to continue refining the model and develop more predictive simulations that mirror the complexity of real-world systems. 

“We want models that are not only accurate but also capable of forecasting performance,” Chen says. “That’s how computational chemistry will help shape future clean energy technologies.”