Abstract
The effect of sulfur and oxygen concentrations on the formation of chemical bonds in films based on the ternary compound Mo – S – O, which is of interest for solving the problem of obtaining effective thin-film catalysts for electrochemical, especially photo-activated, water splitting reaction, has been studied. The films were created by pulsed laser deposition in a mixture of gases (argon and oxygen) at room temperature of the substrate. Factors that have an important effect on the position of the Fermi level in the band gap of a ternary compound are revealed, which largely determines the choice of components in hybrid and heterostructures for photoelectrodes. The change in the chemical state of Mo – S – O films in the electrochemical process of hydrogen evolution in an acid solution has been studied. Character of changes in the local packing of atoms (self-organization) are revealed, manifested in a decrease in the concentration of metal oxide clusters and an increase in the concentration of Mo – S clusters on the surface of such films. The thermodynamic analysis which was carried out using the density functional theory showed that when oxygen is removed from the surface of Mo – S – O films and, as a result, the hybrid structure MoSx/(Mo – S – O) is formed, the efficiency of hydrogen evolution can be controlled by the quantum chemical interaction of different clusters. In this case, only certain combinations of clusters can provide a sufficiently high catalytic activity.
Published Version
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