Theoretical study of the decomposition of methyl formate on copper surface

IF 5.7 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Surfaces and Interfaces Pub Date : 2025-04-12 DOI:10.1016/j.surfin.2025.106471

Xiaoli Zhang , Jiuzheng Yin , Jinyu Tan , Shiling Wei , Lidong Zhang , Lixia Wei

{"title":"Theoretical study of the decomposition of methyl formate on copper surface","authors":"Xiaoli Zhang , Jiuzheng Yin , Jinyu Tan , Shiling Wei , Lidong Zhang , Lixia Wei","doi":"10.1016/j.surfin.2025.106471","DOIUrl":null,"url":null,"abstract":"<div><div>Ester lubricants have wide industrial applications due to their suitable lubricating properties. However, they may degrade under the high temperatures and with the catalysis of the metal surface. This study employs density functional theory to investigate the effect of a copper surface on the decomposition of methyl formate (MF), a model compound of ester lubricant. The results show that the dehydrogenation of the adsorbed MF (MF*) to produce the adsorbed methoxycarbonyl (COOCH<sub>3</sub>*) is the dominant reaction. COOCH<sub>3</sub>* then readily dissociates into CO* and CH<sub>3</sub>O* by overcoming a low energy barrier of 0.12 eV. Breakages of other bonds should contribute marginally to the decomposition of COOCH<sub>3</sub>*, with their high energy barriers. For the practical ester lubricants that are non-formate, the decompositions may be initiated by the adsorptions through the carbonyl oxygen atom on the copper surface. Hence, modifying the structure on the carbonyl side is anticipated to enhance the durability of the ester lubricants.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"64 ","pages":"Article 106471"},"PeriodicalIF":5.7000,"publicationDate":"2025-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Surfaces and Interfaces","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S246802302500728X","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}

引用次数: 0

Abstract

Ester lubricants have wide industrial applications due to their suitable lubricating properties. However, they may degrade under the high temperatures and with the catalysis of the metal surface. This study employs density functional theory to investigate the effect of a copper surface on the decomposition of methyl formate (MF), a model compound of ester lubricant. The results show that the dehydrogenation of the adsorbed MF (MF*) to produce the adsorbed methoxycarbonyl (COOCH₃*) is the dominant reaction. COOCH₃* then readily dissociates into CO* and CH₃O* by overcoming a low energy barrier of 0.12 eV. Breakages of other bonds should contribute marginally to the decomposition of COOCH₃*, with their high energy barriers. For the practical ester lubricants that are non-formate, the decompositions may be initiated by the adsorptions through the carbonyl oxygen atom on the copper surface. Hence, modifying the structure on the carbonyl side is anticipated to enhance the durability of the ester lubricants.

Abstract Image

查看原文本刊更多论文

求助全文

约1分钟内获得全文求助全文

来源期刊

Surfaces and Interfaces Chemistry-General Chemistry

CiteScore

8.50

自引率

6.50%

发文量

753

审稿时长

35 days

期刊介绍： The aim of the journal is to provide a respectful outlet for ''sound science'' papers in all research areas on surfaces and interfaces. We define sound science papers as papers that describe new and well-executed research, but that do not necessarily provide brand new insights or are merely a description of research results. Surfaces and Interfaces publishes research papers in all fields of surface science which may not always find the right home on first submission to our Elsevier sister journals (Applied Surface, Surface and Coatings Technology, Thin Solid Films)