Forward and reverse water gas shift reactions
are industrially significant for syngas purification and hydrogen production from petrochemical and biomass sources. Importantly, the only other greater source for hydrogen production is electrolysis.
Active catalysts for this reaction become a vibrant area of study, including such systems as Alumina, Zinc/Copper oxides, and Cerium oxide catalysts. Catalysts for these reactions must perform with strict requirements, such as fast production rates and selectivity toward desired products. With the recent thrust into in-situ investigations, the water-gas shift continues to be a highly studied system for reaction pathways, and tandem tuning of support systems for the application.
Control over surface redox chemistry, spillover mechanisms at bimetallic interfaces, kinetics of intermediate formation, and poisoning and deactivation mechanisms are all valuable targets for computational research to further understand and control these reactions thermodynamically and economically. For gold nanoparticles on the surface of a support, much of the kinetics of the spillover mechanism of CO binding and decompositon to CO2 is a function of the particle size of the nanoclusters. For Ceria nanoparticles, oxygen mobility and the thermodynamics of low coordination-number oxygen are key to the support of redox activity. Rigorous tandem investigations, peformed computationally and experimentally, are needed to tune these systems and identify new strategies in catalyst design and to further improve the stability and economics of this reaction.