Established research
Catalytic reactions
Electronic-structure calculations help connect catalyst composition and surface structure with reaction pathways, selectivity, and experimentally observed performance.
Water–gas shift chemistry
The forward and reverse water–gas shift reactions are industrially important for hydrogen production, syngas purification, and carbon-management strategies.
Active catalysts include supported metals and metal oxides such as alumina, copper/zinc oxides, and ceria. Effective materials must combine rapid turnover, product selectivity, stability, and resistance to poisoning and deactivation.
Mechanistic questions
Computational studies can resolve surface redox chemistry, intermediate formation, spillover at metal–support interfaces, oxygen mobility, particle-size effects, and the thermodynamics of low-coordination sites. These quantities are difficult to isolate experimentally but are central to rational catalyst design.
The strongest conclusions come from coordinated computational and experimental work: calculations propose and discriminate among mechanisms, while spectroscopy and kinetics constrain the physically relevant surface structures and reaction conditions.