@article{qin_sremaniak_whitten_2006, title={CO adsorption on Ag(100) and Ag/MgO(100)}, volume={110}, ISSN={["1520-6106"]}, DOI={10.1021/jp0575207}, abstractNote={Theoretical studies of CO adsorption on a two-layer Ag(100) film and on a two-layer Ag film on a MgO(100) support are reported. Ab initio calculations are carried at the configuration interaction level of theory using embedding methods to treat the metal-adsorbate region and the extended ionic solid. The metal overlayer is considered in two different structures: where Ag-Ag distances are equal to the value in the bulk solid, and for a slightly expanded lattice in which the Ag-Ag distances are equal to the O-O distance on the MgO(100) surface. The calculated adsorption energy of Ag(100) on MgO(100) is 0.58 eV per Ag interfacial atom; the Ag-O distance is 2.28 A. A small transfer of electrons from MgO to Ag occurs on deposition of the silver overlayer. CO adsorption at an atop Ag site is found to be the most stable for adsorption on the two-layer Ag film and also for adsorption on Ag deposited on the oxide; CO adsorption energies range from 0.12 to 0.19 eV. The CO adsorption energy is reduced for the Ag/MgO system compared to adsorption on the unsupported metal film thereby providing evidence for a direct electronic effect of the oxide support at the metal overlayer surface. Expansion of the Ag-Ag distance in the two-layer system also reduces the adsorption energy.}, number={23}, journal={JOURNAL OF PHYSICAL CHEMISTRY B}, author={Qin, Changyong and Sremaniak, Laura S. and Whitten, Jerry L.}, year={2006}, month={Jun}, pages={11272–11276} }
 @article{qin_whitten_2005, title={Adsorption of O, H, OH, and H2O on Ag(100)}, volume={109}, ISSN={["1520-6106"]}, DOI={10.1021/jp044067a}, abstractNote={The adsorption of H(2)O and its dissociation products, O, H, and OH, on Ag(100) has been studied using an ab initio embedding method. Results at different sites (atop, bridge, and hollow) are presented. The four-fold hollow site is found to be the most stable adsorption site for O, H, and OH, and the calculated adsorption energies are 87.1, 42.7, and 76.2 kcal mol(-1), respectively. The adsorption energy of water at the atop and bridge sites is almost identical with values of 11.1 and 12.0 kcal mol(-1), respectively. The formation of adsorbed OH species by adsorption of water on oxygen-precovered Ag(100) is predicted to be exothermic by 36 kcal mol(-1).}, number={18}, journal={JOURNAL OF PHYSICAL CHEMISTRY B}, author={Qin, CY and Whitten, JL}, year={2005}, month={May}, pages={8852–8856} }
 @article{qin_whitten_2005, title={Interaction of S, SH and H2S with Ag(100)}, volume={588}, ISSN={["0039-6028"]}, DOI={10.1016/j.susc.2005.05.031}, abstractNote={A theoretical study of the interaction of S, SH, and H2S with Ag(1 0 0) has been carried out using ab initio configuration interaction (CI) theory. The adsorbate–surface system is described by an embedded cluster model. It is found that S adsorption at the fourfold hollow site is the most stable with an adsorption energy of 77.2 kcal mol−1. For SH adsorption, atop, bridge and hollow sites have nearly identical adsorption energies, 43.1 kcal mol−1, 42.9 kcal mol−1 and 42.7 kcal mol−1, respectively, but very different equilibrium geometries. Adsorption energies of H2S on Ag(1 0 0) range from 3.2 kcal mol−1 to 4.8 kcal mol−1, with the atop site favored by 1.4 kcal mol−1. Dissociation of H2S to desorbed H2 and adsorbed S is predicted to be exothermic by 32.6 kcal mol−1.}, number={1-3}, journal={SURFACE SCIENCE}, author={Qin, CY and Whitten, JL}, year={2005}, month={Aug}, pages={83–91} }