The modeling research concentrated on hydrogen chemisorption and activation over various structural features of molybdenum disulfide, a hydrogenation catalyst used in applications such as hydrogenations of olefins and aromatics, hydrodesulfurization and hydrodenitrification, and in a bifunctional composite with alkali promoters, synthesis of oxygenates from oxides of carbon, primarily carbon monoxide to alcohols.

Computational platforms involved all-electron density functional theory (DFT) using the full-potential linearized augmented plane-wave (FP-LAPW) method [2] and crystal orbital linear combination of atomic orbitals (CO-LCAO) method [3] in periodic systems. The former method affords a reliable interpretation of core-level chemical shifts in high-resolution photoelectron spectroscopy which is used in this laboratory for diagnostics of solid surfaces including catalysts [4], and both methods provide information about binding and relative stabilities of chemisorbed fragments of reactants in the catalytic reactions of relevance to the project objectives and the collaborative industrial project sponsored by EMRE.