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Computational design of catalysts for carbon dioxide reduction using quantum and electronic structure methods 2026
The reduction of CO2 to value-added products is critical towards the reduction of carbon emissions and eco-friendly fuel production. Two dimensional materials, such as transition metal dichalcogenides (TMDs), have proven as effective catalysts for reactions involving CO2 reduction, but a better understanding of how the catalytic activity, reaction mechanism, and to a greater extent the CO2 adsorption is affected by defect engineered TMDs is needed in order to develop more effective catalysts. Through density functional theory modeling, quantum computing, and multiscale quantum embedding we aim to develop a computational framework for investigating CO2 adsorption and reduction in order to enhance catalyst design.
Faculty Supervisor:
Viki Kumar Prasad
Student:
Partner:
University of Illinois Chicago
Discipline:
Engineering
Sector:
Education
University:
University of Calgary
Program:
Globalink Research Award
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Mitacs is funded by the Government of Canada, the Government of Alberta, the Government of British Columbia, Research Manitoba, the Government of New Brunswick, the Government of Newfoundland and Labrador, the Government of Nova Scotia, the Government of Ontario, Innovation PEI, the Government of Quebec, the Government of Saskatchewan, and the Government of Yukon.