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• W2077397772 endingPage "9533" @default.
• W2077397772 startingPage "9529" @default.
• W2077397772 abstract "H(2)S adsorption and dissociation on the gallium-rich GaAs(001)-4 x 2 surface is investigated using hybrid density functional theory. Starting from chemisorbed H(2)S on the GaAs(001)-4 x 2 surface, two possible reaction routes have been proposed. We find that H(2)S adsorbs molecularly onto GaAs(001)-4 x 2 via the formation of a dative bond, and this process is exothermic with adsorption energy of 6.6 kcal/mol. For the first reaction route, one of the H atoms from the chemisorbed H(2)S is transferred to a second-layer As atom and the dissociated SH is inserted into the Ga-As bond with an activation barrier of 8.2 kcal/mol, which is found to be 29.3 kcal/mol more stable than the reactants. For the second case, the dissociated species may insert themselves into the Ga-Ga dimer resulting in the Ga-H-Ga and Ga-HS-Ga bridge-bonded states, which are found to be 29.8 and 22.2 kcal/mol more stable than the reactants, respectively. However, the calculations also show that the activation barrier (16.1 kcal/mol) for chemisorbed H(2)S dissociation through the second route is higher than the transfer of one H atom into a second-layer As atom. As a result, we conclude that sulfur insertion into the Ga-As bond is more kinetically favorable." @default.
• W2077397772 created "2016-06-24" @default.
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• W2077397772 date "2006-04-27" @default.
• W2077397772 modified "2023-09-24" @default.
• W2077397772 title "Quantum Chemical Study of Adsorption and Dissociation of H₂S on the Gallium-Rich GaAs (001)-4 × 2 Surface" @default.
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• W2077397772 doi "https://doi.org/10.1021/jp057267a" @default.
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• W2077397772 hasPublicationYear "2006" @default.
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