铑修饰Ni(100)表面甲烷解离:密度泛函理论研究

Volume 4 issue 2 Pub Date : 2021-08-01 DOI:10.48103/jjeci452021

I. Suleiman

{"title":"铑修饰Ni(100)表面甲烷解离:密度泛函理论研究","authors":"I. Suleiman","doi":"10.48103/jjeci452021","DOIUrl":null,"url":null,"abstract":"The mechanism of methane dissociation on an Rh-decorated Ni(100) surface has been investigated Using density functional theory. The study includes the determination of the most stable adsorbate/adsorbent configurations of the species associated with subsequent reactions and generating the energy surface for 𝐶𝐻4 dissociation process. The Rhdecorated Ni(100) surface was found to be more favorable for the process than the NiRh(111) configuration, mainly due to lower the activation energy of 𝐶𝐻 decomposition reaction by 48.5%, leading to a higher conversion of 𝐶𝐻4 to carbon and hydrogen","PeriodicalId":23783,"journal":{"name":"Volume 4 issue 2","volume":"103 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2021-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Methane Dissociation Over the Rh-Decorated Ni(100)\\nSurface: A Density Functional Theory Investigation\",\"authors\":\"I. Suleiman\",\"doi\":\"10.48103/jjeci452021\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The mechanism of methane dissociation on an Rh-decorated Ni(100) surface has been investigated Using density functional theory. The study includes the determination of the most stable adsorbate/adsorbent configurations of the species associated with subsequent reactions and generating the energy surface for 𝐶𝐻4 dissociation process. The Rhdecorated Ni(100) surface was found to be more favorable for the process than the NiRh(111) configuration, mainly due to lower the activation energy of 𝐶𝐻 decomposition reaction by 48.5%, leading to a higher conversion of 𝐶𝐻4 to carbon and hydrogen\",\"PeriodicalId\":23783,\"journal\":{\"name\":\"Volume 4 issue 2\",\"volume\":\"103 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2021-08-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Volume 4 issue 2\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.48103/jjeci452021\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Volume 4 issue 2","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.48103/jjeci452021","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}

引用次数: 0

摘要

利用密度泛函理论研究了甲烷在铑修饰Ni(100)表面上的解离机理。该研究包括确定与后续反应相关的物种的最稳定的吸附物/吸附剂构型，并产生用于𝐻4解离过程的能量表面。结果表明，与NiRh(111)结构相比，rh修饰Ni(100)表面更有利于该反应的进行，其主要原因是其分解反应的活化能降低了48.5%，从而使其更易转化为碳和氢

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文

微信好友朋友圈 QQ好友复制链接

本刊更多论文

Methane Dissociation Over the Rh-Decorated Ni(100) Surface: A Density Functional Theory Investigation

The mechanism of methane dissociation on an Rh-decorated Ni(100) surface has been investigated Using density functional theory. The study includes the determination of the most stable adsorbate/adsorbent configurations of the species associated with subsequent reactions and generating the energy surface for 𝐶𝐻4 dissociation process. The Rhdecorated Ni(100) surface was found to be more favorable for the process than the NiRh(111) configuration, mainly due to lower the activation energy of 𝐶𝐻 decomposition reaction by 48.5%, leading to a higher conversion of 𝐶𝐻4 to carbon and hydrogen

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

Volume 4 issue 2

自引率

0.00%

发文量