Synergistic Effects of Crystal Phase and Strain for N₂ Dissociation on Ru(0001) Surfaces with Multilayered Hexagonal Close-Packed Structures.

ABSTRACT: The synergistic effects of strain and crystal phase on the reaction activity of nitrogen molecule dissociation have been studied using density functional theory calculations on Ru(0001) surfaces with multilayered hexagonal close-packed structures. The phase transformation from hexagonal close-packed phase (2H) to face-centered cubic (3C) phase or unconventional phases (4H, DHCP, 6H₁, and 6H₂) would occur under the uniaxial tensile strain loaded along the c axis. The close-packed surfaces of unconventional crystal phases show an enhanced chemical reactivity for N adsorption due to the upshifted d-band center of Ru. However, the N₂ adsorption energy is almost independent of the applied strain and crystal phase. The optimized catalytic activity o

SUBMITTER: Xie T 

PROVIDER: S-EPMC8829949 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature