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Periodic DFT study of acidic trace atmospheric gas molecule adsorption on Ca and Fe doped MgO (001) surface basic sites

The electronic properties of undoped and Ca or Fe doped MgO (001) surfaces, as well as their propensity towards atmospheric acidic gas (CO(2), SO(2) and NO(2)) uptake was investigated with an emphasis on gas adsorption on the basic MgO oxygen surface sites, O(surf), using periodic Density Functional...

Disgrifiad llawn

Wedi'i Gadw mewn:
Manylion Llyfryddiaeth
Prif Awduron: Baltrusaitis, Jonas, Hatch, Courtney, Orlando, Roberto
Fformat: Artigo
Iaith:Inglês
Cyhoeddwyd: 2012
Pynciau:
Mynediad Ar-lein:https://ncbi.nlm.nih.gov/pmc/articles/PMC3498610/
https://ncbi.nlm.nih.gov/pubmed/22775293
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp3041988
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