DFT characterization of adsorption and diffusion mechanisms of H, As, S, and Se on the zinc orthotitanate(010) surface

Rankin, Rees B.; Hao, Shiqiang; Sholl, David S.; Johnson, J. Karl

doi:10.1016/j.susc.2008.03.037

Cited by 2 publications

(1 citation statement)

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“…Quantum chemistry calculations provide a theoretical method to fill this gap and have proven to be useful in understanding reaction mechanisms . Rankin et al investigated the adsorption characterization of H, As, S, and Se on the surface of zinc orthotitanate. The adsorption sites of S and Se involved Zn:Zn bridges, whereas As and H bound preferentially at surface sites by O:O bridges.…”

Section: Introductionmentioning

confidence: 99%

Density Functional Theory Study of Arsenic and Selenium Adsorption on the CaO (001) Surface

Zhang

Lü

et al. 2011

Energy Fuels

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The adsorption mechanisms of elemental arsenic and selenium on the CaO (001) surface were studied with periodic slab models based on density functional theory. The results showed that As and Se were strongly adsorbed on O at the top of the CaO surface with maximum binding energies of À2.07 and À2.92 eV, respectively. When the surface coverage was increased from 0.056 to 0.125 monolayer, the binding energies decreased slightly. Analysis of the electronic partial density of states showed that adatom states strongly hybridized with O 2p states to form AsÀO and SeÀO covalent bonds when As and Se were adsorbed on the O top site. In contrast, AsÀCa and SeÀCa ionic bonds were formed on the Ca top site as well as the O top site. Population analysis showed that the adsorption of As and Se on the O top site reduced the strength of the substrate CaÀO bonds.

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Section: Introductionmentioning

confidence: 99%