Dr. Alsunni’s research centers on the theoretical and computational modeling of surface reactions and interfacial phenomena, with a focus on applications in catalysis and energy conversion. He applies Density Functional Theory (DFT) to explore fundamental surface processes and employs Grand Canonical DFT (GC-DFT) to model electrochemical reactions under realistic, potential-controlled conditions. His work also involves surface energy analysis and Wulff constructions to predict catalyst morphology. A key aspect of his research is bridging atomic-scale simulations with experimental collaboration to guide the design of advanced materials and catalytic systems.
