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ABSTRACT Recently, a new type of haematite-based (a-Fe2O3) photoanode has achieved a considerable catalytic performance through simply depositing Ag and cobalt phosphate (Co–Pi) nanoparticles (NPs) onto haematite nanosheets. However, there… Click to show full abstract
ABSTRACT Recently, a new type of haematite-based (a-Fe2O3) photoanode has achieved a considerable catalytic performance through simply depositing Ag and cobalt phosphate (Co–Pi) nanoparticles (NPs) onto haematite nanosheets. However, there is no detailed mechanism study on the reason for high-performance catalysis. In view of this, we conduct first-principles calculations and our results indicate that there is a further accumulation of positive charge on Ag NPs on the heterogeneous interfaces with the addition of Co–Pi NPs than that of haematite modified only by Ag NPs. Also, there is a slight increase of the adsorption energy of water molecules.
Journal Title: Molecular Simulation
Year Published: 2018
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