K. S. Kurmangaleev, T. Yu. Mikhailova, L. I. Trakhtenberg
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引用次数: 0
Abstract
Using the climbing image nudged elastic band (CI-NEB) method, we have calculated activation energies of reaction of H2 with an oxygen molecule preadsorbed on the (011) In2O3 surface, resulting in the formation of a water molecule or hydroxyl group. In the latter process, one hydroxyl results from bonding of OH to a surface metal atom, and another, from bonding of hydrogen to lattice oxygen. Calculations show that the activation energies of these reactions differ little, 0.99 and 0.98 eV, respectively, but the thermodynamically favorable process is hydroxylation of the surface.
期刊介绍：
Inorganic Materials is a journal that publishes reviews and original articles devoted to chemistry, physics, and applications of various inorganic materials including high-purity substances and materials. The journal discusses phase equilibria, including P–T–X diagrams, and the fundamentals of inorganic materials science, which determines preparatory conditions for compounds of various compositions with specified deviations from stoichiometry. Inorganic Materials is a multidisciplinary journal covering all classes of inorganic materials. The journal welcomes manuscripts from all countries in the English or Russian language.
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