Chemisorption of a hydrogen adatom on metal doped α -Zr (0 0 0 1) surfaces in a vacuum and an implicit solvation environment
Author:
Publisher
Elsevier BV
Subject
Nuclear Energy and Engineering,Materials Science (miscellaneous),Nuclear and High Energy Physics
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1. Atomic‐Scale Investigations of H3BO3 and LiOH on Zr(0 0 0 1) Surface: A DFT Study;Advanced Theory and Simulations;2023-02-08
2. Hydrogen adsorption and diffusion on doped Zr(0001) surfaces: A first-principles study;International Journal of Hydrogen Energy;2022-11
3. Effect of Elemental Doping on the Adsorption Behavior and the Mechanism of Hydrogen Adsorption on the Zirconium Surface;The Journal of Physical Chemistry C;2022-09-08
4. Atomistic simulations of surface reactions in ultra-high-temperature ceramics: O2, H2O and CO adsorption and dissociation on ZrB2(0001) surfaces;Applied Surface Science;2021-11
5. The effect of (Si, Cr, Fe, Ni, Nb, Sn) and monovacancy on hydrogen incorporation into Zr (0001): Ab initio insights;Computational and Theoretical Chemistry;2020-05
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