Abstract
The chemisorption energy of hydrogen on a semiconductor/metal composite substrate is investigated using the complex-energy-plane integration approach. The electronic properties of the interfacial substrate are described via a Green-function formalism. The tight-binding approximation is employed to model the semiconductor catalysts by a finite chain of alternating s- and p-orbitals, while the semi-infinite metal support is represented by a linear chain of d-orbitals. Specific calculations are performed for the H-ZnO/Ni system.
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Gopel W (1985) Prog Surf Sci 20:9. The chemisorption energy ΔE is related to the heat of adsorption q by E=−1/2(D+q), where D is the dissociation energy of H2. With D=4.48 eV and q=8.3 KJ/mole=0.86 eV, ΔE=−2.67 eV
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Dedicated to Professor J. Koutecký on the occasion of his 65th birthday
Also the Guelph-Waterloo Program for Graduate Work in Physics
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Liu, Wk., Davison, S.G. Chemisorption on inverse-supported catalysts: H-ZnO/Ni. Theoret. Chim. Acta 74, 251–258 (1988). https://doi.org/10.1007/BF00530222
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DOI: https://doi.org/10.1007/BF00530222