Mechanism of Reaction of H2 on the (011) In2O3 Surface with a Preadsorbed Oxygen Molecule

被引：0

作者：

Kurmangaleev, K. S. ^{[1
]}

Mikhailova, T. Yu. ^{[2
]}

Trakhtenberg, L. I. ^{[1
,3
]}

机构：

[1] Russian Acad Sci, Semenov Fed Res Ctr Chem Phys, Moscow 119991, Russia

[2] Russian Acad Sci, Kurnakov Inst Gen & Inorgan Chem, Moscow 119991, Russia

[3] Moscow State Univ, Moscow 119991, Russia

来源：

INORGANIC MATERIALS | 2024年 / 60卷 / 07期

基金：

俄罗斯科学基金会;

关键词：

nanoparticle; thin films; imperfect indium oxide surface; sensing mechanism; oxygen adatom; hydrogen; indium oxide; ADSORPTION; SPECTRA;

D O I：

10.1134/S0020168524701048

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Using the climbing image nudged elastic band (CI-NEB) method, we have calculated activation energies of reaction of H-2 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.

引用

页码：867 / 870

页数：4

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