The role of oxygen and water on molybdenum nanoclusters for electro catalytic ammonia production.

ABSTRACT: The presence of water often gives rise to oxygen adsorption on catalyst surfaces through decomposition of water and the adsorbed oxygen or hydroxide species often occupy important surfaces sites, resulting in a decrease or a total hindrance of other chemical reactions taking place at that site. In this study, we present theoretical investigations of the influence of oxygen adsorption and reduction on pure and nitrogen covered molybdenum nanocluster electro catalysts for electrochemical reduction of N2 to NH3 with the purpose of understanding oxygen and water poisoning of the catalyst. Density functional theory calculations are used in combination with the computational hydrogen electrode approach to calculate the free energy profile for electrochemical protonation of O and N2 species on cu

SUBMITTER: Howalt JG 

PROVIDER: S-EPMC3943626 | biostudies-literature | 2014

REPOSITORIES: biostudies-literature