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- W2395505534 endingPage "12516" @default.
- W2395505534 startingPage "12503" @default.
- W2395505534 abstract "We use density-functional ab initio molecular dynamics to investigate the kinetics of N/VN(001) surface reactions at temperatures ranging from 1600 to 2300 K. N adatoms (Nad) on VN(001) favor epitaxial atop-V positions and diffuse among them by transiting through 4-fold hollow (FFH) sites, at which they are surrounded by two V and two N surface atoms. After several atop-V → FFH → atop-V jumps, isolated N adatoms bond strongly with an underlying N surface (Nsurf) atom. Frequent Nad/Nsurf pair exchange reactions lead to N2 desorption, which results in the formation of an anion surface vacancy. N vacancies rapidly migrate via in-plane ⟨110⟩ jumps and act as efficient catalysts for the dissociative chemisorption of incident N2 molecules. During exposure of VN(001) to incident atomic N gas atoms, Nad/Nad recombination and desorption is never observed, despite a continuously high N monomer surface coverage. Instead, N2 desorption is always initiated by a N adatom removing a N surface atom or by energetic N gas ..." @default.
- W2395505534 created "2016-06-24" @default.
- W2395505534 creator A5003171156 @default.
- W2395505534 creator A5010177657 @default.
- W2395505534 creator A5024490257 @default.
- W2395505534 creator A5050437771 @default.
- W2395505534 creator A5073585823 @default.
- W2395505534 creator A5086073947 @default.
- W2395505534 date "2016-06-03" @default.
- W2395505534 modified "2023-10-17" @default.
- W2395505534 title "Ab Initio Molecular Dynamics Simulations of Nitrogen/VN(001) Surface Reactions: Vacancy-Catalyzed N<sub>2</sub>Dissociative Chemisorption, N Adatom Migration, and N<sub>2</sub>Desorption" @default.
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