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

• Jakob G. Howalt and
• Tejs Vegge

Beilstein J. Nanotechnol. 2014, 5, 111–120, doi:10.3762/bjnano.5.11

• electrochemical ammonia production via the associative mechanism is possible at potentials as low as −0.45 V to −0.7 V. Keywords: ammonia; density functional theory; electrocatalysis; nanoparticles; oxygen poisoning; Introduction Molybdenum nanoclusters have been identified as a prime candidate for

• rise to oxygen or hydroxide adsorption on the surface, which can occupy or block important surfaces sites. The adsorbed oxygen species can either decrease or totally hinder other chemical reactions taking place at that site. Oxygen poisoning of the surface is indeed a main inhibitor for ammonia