Potential of Titania-covered Ag Catalysts for NOxReduction: A DFT Study

• DOI: 10.1246/cl.161121
• Publication Date: 2017-01-13T21:00:31Z
• Authors: Hiroaki Koga; Kohei Tada; Akihide Hayashi; Yoshinori Ato; Mitsutaka Okumura
• Keywords: 01 natural sciences; 7. Clean energy; 0104 chemical sciences

Titania-covered Ag catalysts were examined by density functional theory calculations for their potential toward NOx reduction. The modeled as an ultrathin rutile(110) layer covering a Ag(112) surface. NO was reduced CO through 2NO → N2O + O, N2 and O CO2. barriers calculated to be 0.5 eV or lower. key this striking reactivity electronic charge transfer from via TiO2.