H2在（011）In2O3表面与预吸附氧分子的反应机理

IF 0.9 4区材料科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY

Inorganic Materials Pub Date : 2025-03-11 DOI:10.1134/S0020168524701048

K. S. Kurmangaleev, T. Yu. Mikhailova, L. I. Trakhtenberg

{"title":"H2在（011）In2O3表面与预吸附氧分子的反应机理","authors":"K. S. Kurmangaleev, T. Yu. Mikhailova, L. I. Trakhtenberg","doi":"10.1134/S0020168524701048","DOIUrl":null,"url":null,"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.","PeriodicalId":585,"journal":{"name":"Inorganic Materials","volume":"60 7","pages":"867 - 870"},"PeriodicalIF":0.9000,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Mechanism of Reaction of H2 on the (011) In2O3 Surface with a Preadsorbed Oxygen Molecule\",\"authors\":\"K. S. Kurmangaleev, T. Yu. Mikhailova, L. I. Trakhtenberg\",\"doi\":\"10.1134/S0020168524701048\",\"DOIUrl\":null,\"url\":null,\"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.\",\"PeriodicalId\":585,\"journal\":{\"name\":\"Inorganic Materials\",\"volume\":\"60 7\",\"pages\":\"867 - 870\"},\"PeriodicalIF\":0.9000,\"publicationDate\":\"2025-03-11\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Inorganic Materials\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://link.springer.com/article/10.1134/S0020168524701048\",\"RegionNum\":4,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Inorganic Materials","FirstCategoryId":"88","ListUrlMain":"https://link.springer.com/article/10.1134/S0020168524701048","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}

引用次数: 0

摘要

利用爬升图像轻推弹性带（CI-NEB）方法，计算了H2与预吸附在（011）In2O3表面的氧分子反应生成水分子或羟基的活化能。在后一种过程中，一个羟基是由OH与表面金属原子结合而成，另一个是由氢与晶格氧结合而成。计算表明，这些反应的活化能相差不大，分别为0.99和0.98 eV，但热力学上有利的过程是表面羟基化。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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

查看原文本刊更多论文

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

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.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

Inorganic Materials 工程技术-材料科学：综合

CiteScore

1.40

自引率

25.00%

发文量

审稿时长

3-6 weeks

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.