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Heterogeneous catalysis has contributed to human civilization in an overwhelming manner by allowing the development of efficient processes to transform natural resources into fuels and chemicals. Currently, dwindling fossil fuel resources and alarming level of environmental issues have entailed a search for the development of novel catalysts to be used in more sustainable processes that have lower carbon footprint. Recent advancements in computing technologies coupled with the progress in electronic structure calculation methods yielded density functional theory (DFT) calculations as a powerful tool in computational catalysis. Combined with experimental and characterization efforts, atomic-level understanding of the catalyst structure and reaction mechanisms obtained through DFT calculations can be employed in novel catalyst design with improved properties.