Catalytic resonance of ammonia synthesis by simulated dynamic ruthenium crystal strain.

ABSTRACT: Ammonia affords dense storage for renewable energy as a fungible liquid fuel, provided it can be efficiently synthesized from hydrogen and nitrogen. In this work, the catalysis of ammonia synthesis was computationally explored beyond the Sabatier limit by dynamically straining a ruthenium crystal (±4%) at the resonant frequencies (10² to 10⁵⁺ Hz) of N₂ surface dissociation and hydrogenation. Density functional theory calculations at different strain conditions indicated that the energies of NH_x surface intermediates and transition states scale linearly, allowing the description of ammonia synthesis at a continuum of strain conditions. A microkinetic model including multiple sites and surface diffusion between step and Ru(0001) terrace site

SUBMITTER: Wittreich GR 

PROVIDER: S-EPMC8791612 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature