Ammonium adsorption on Bronsted acidic centers on low-index vanadium pentoxide surfaces.

ABSTRACT: Vanadium-based catalysts are used in many technological processes, among which the removal of nitrogen oxides (NOx) from waste gases is one of the most important. The chemical reaction responsible for this selective catalytic reaction (SCR) is based on the reduction of NOx molecules to N2, and a possible reductant in this case is pre-adsorbed NH3. In this paper, NH3 adsorption on Brønsted OH acid centers on low-index surfaces of V2O5 (010, 100, 001) is studied using a theoretical DFT method with a gradient-corrected functional (RPBE) in the embedded cluster approximation model. The results of the calculations show that ammonia molecules are spontaneously stabilized on all low-index surfaces of the investigated catalyst, with adsorption energies ranging from -0.34 to -2 eV. Two different me

SUBMITTER: Szaleniec M 

PROVIDER: S-EPMC3778235 | biostudies-literature | 2013 Oct

REPOSITORIES: biostudies-literature