Heterogeneous catalysis

Theoretical and computational study of heterogeneously catalyzed processes using density functional theory-based calculations complemented with multiscale analysis using microkinetic and kinetic Monte Carlo simulations. The systems of interest include bulk carbides either as catalysts or supports and increasingly focus on two-dimensional (MXenes) carbides/nitrides as catalysts for the capture and transformation of CO₂ into other useful chemicals (CO, CH₄, CH₃OH, and also C₂ compounds such as ethanol). Other systems of interest are metal surfaces and nanoparticles, including bimetallic systems.