Adsorbate Pairing on Oxide Surfaces: Influence on Reactivity and Dependence on Oxide, Adsorbate Pair, and Density Functional
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DOI: 10.1021/acs.jpcc.6b12789
Abstract: Open-shell molecules on metal oxide surfaces frequently display cooperative adsorption mechanisms, where pairs of adsorbates are significantly more stable than the isolated species. In this work, density functional theory is used to investigate the cooperative… read more here.
Keywords: density functional; oxide surfaces; surfaces influence; influence reactivity ... See more keywords
The Influence of Ga on H Reactivity With Ga-Stabilized δ-Pu Alloys
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DOI: 10.1021/acs.jpcc.7b04199
Abstract: The influence of Ga on the adsorption and solubility of H on Ga-stabilized δ-Pu alloys is investigated using density functional theory and experimentally via a Sieverts’ apparatus. All-electron DFT calculations, with spin-orbit coupling and full… read more here.
Keywords: stabilized alloys; adsorption; reactivity stabilized; influence reactivity ... See more keywords