关于羟基碳前驱体在过渡金属基底上助长石墨烯的理论研究

IF 9.5 2区 材料科学 Q1 CHEMISTRY, PHYSICAL
Chaojie Yu, Haiyang Liu, Xiaoli Sun, Jianjian Shi, Zhiyu Jing, Xiucai Sun, Yuqing Song, Wanjian Yin, Guangping Zhang, Luzhao Sun, Zhongfan Liu
{"title":"关于羟基碳前驱体在过渡金属基底上助长石墨烯的理论研究","authors":"Chaojie Yu, Haiyang Liu, Xiaoli Sun, Jianjian Shi, Zhiyu Jing, Xiucai Sun, Yuqing Song, Wanjian Yin, Guangping Zhang, Luzhao Sun, Zhongfan Liu","doi":"10.1007/s12274-024-6882-0","DOIUrl":null,"url":null,"abstract":"<p>Transition metal catalyzed chemical vapor deposition (CVD) is considered as the most promising approach to synthesize highquality graphene films, and low-temperature growth of defect-free graphene films is long-term challenged because of the high energy barrier for precursor dissociation and graphitization. Reducing the growth temperature can also bring advantages on wrinkle-free graphene films owing to the minimized thermal expansion coefficient mismatch. This work focuses on density functional theory (DFT) calculations of the carbon source precursor with hydroxyl group, especially CH<sub>3</sub>OH, on low-temperature CVD growth of graphene on Cu and CuNi substrate. We calculated all the possible cleavage paths for CH<sub>3</sub>OH on transition metal substrates. The results show that, firstly, the cleavage barriers of CH<sub>3</sub>OH on transition metal substrates are slightly lower than those of CH<sub>4</sub>, and once CO appears, it is difficult to break the C-O bond. Secondly, the CO promotes a better formation and retention of perfect rings in the early stage of graphene nucleation and reduces the edge growth barriers. Thirdly, these deoxidation barriers of CO are reduced after CO participates in graphene edge growth. This paper provides a strategy for the lowtemperature growth of wrinkles-free graphene on transition metal substrates using CH<sub>3</sub>OH.</p>","PeriodicalId":713,"journal":{"name":"Nano Research","volume":"6 1","pages":""},"PeriodicalIF":9.5000,"publicationDate":"2024-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Theoretical investigations on hydroxyl carbon precursor fueled growth of graphene on transition metal substrates\",\"authors\":\"Chaojie Yu, Haiyang Liu, Xiaoli Sun, Jianjian Shi, Zhiyu Jing, Xiucai Sun, Yuqing Song, Wanjian Yin, Guangping Zhang, Luzhao Sun, Zhongfan Liu\",\"doi\":\"10.1007/s12274-024-6882-0\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>Transition metal catalyzed chemical vapor deposition (CVD) is considered as the most promising approach to synthesize highquality graphene films, and low-temperature growth of defect-free graphene films is long-term challenged because of the high energy barrier for precursor dissociation and graphitization. Reducing the growth temperature can also bring advantages on wrinkle-free graphene films owing to the minimized thermal expansion coefficient mismatch. This work focuses on density functional theory (DFT) calculations of the carbon source precursor with hydroxyl group, especially CH<sub>3</sub>OH, on low-temperature CVD growth of graphene on Cu and CuNi substrate. We calculated all the possible cleavage paths for CH<sub>3</sub>OH on transition metal substrates. The results show that, firstly, the cleavage barriers of CH<sub>3</sub>OH on transition metal substrates are slightly lower than those of CH<sub>4</sub>, and once CO appears, it is difficult to break the C-O bond. Secondly, the CO promotes a better formation and retention of perfect rings in the early stage of graphene nucleation and reduces the edge growth barriers. Thirdly, these deoxidation barriers of CO are reduced after CO participates in graphene edge growth. This paper provides a strategy for the lowtemperature growth of wrinkles-free graphene on transition metal substrates using CH<sub>3</sub>OH.</p>\",\"PeriodicalId\":713,\"journal\":{\"name\":\"Nano Research\",\"volume\":\"6 1\",\"pages\":\"\"},\"PeriodicalIF\":9.5000,\"publicationDate\":\"2024-08-30\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Nano Research\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://doi.org/10.1007/s12274-024-6882-0\",\"RegionNum\":2,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Nano Research","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1007/s12274-024-6882-0","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0

摘要

过渡金属催化的化学气相沉积(CVD)被认为是合成高质量石墨烯薄膜的最有前途的方法,但由于前驱体解离和石墨化的能量障碍较高,无缺陷石墨烯薄膜的低温生长长期面临挑战。由于热膨胀系数失配最小,降低生长温度也能为无皱纹石墨烯薄膜带来优势。这项工作的重点是对带有羟基(尤其是 CH3OH)的碳源前驱体在铜和铜镍基底上低温 CVD 生长石墨烯的密度泛函理论(DFT)计算。我们计算了 CH3OH 在过渡金属基底上所有可能的裂解路径。结果表明:首先,CH3OH 在过渡金属基底上的裂解势垒略低于 CH4,一旦出现 CO,C-O 键就很难断裂。其次,在石墨烯成核的早期阶段,CO 能促进完美环的形成和保持,降低边缘生长障碍。第三,CO 参与石墨烯边缘生长后,CO 的这些脱氧障碍也会降低。本文提供了一种利用 CH3OH 在过渡金属基底上低温生长无皱石墨烯的策略。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Theoretical investigations on hydroxyl carbon precursor fueled growth of graphene on transition metal substrates

Theoretical investigations on hydroxyl carbon precursor fueled growth of graphene on transition metal substrates

Transition metal catalyzed chemical vapor deposition (CVD) is considered as the most promising approach to synthesize highquality graphene films, and low-temperature growth of defect-free graphene films is long-term challenged because of the high energy barrier for precursor dissociation and graphitization. Reducing the growth temperature can also bring advantages on wrinkle-free graphene films owing to the minimized thermal expansion coefficient mismatch. This work focuses on density functional theory (DFT) calculations of the carbon source precursor with hydroxyl group, especially CH3OH, on low-temperature CVD growth of graphene on Cu and CuNi substrate. We calculated all the possible cleavage paths for CH3OH on transition metal substrates. The results show that, firstly, the cleavage barriers of CH3OH on transition metal substrates are slightly lower than those of CH4, and once CO appears, it is difficult to break the C-O bond. Secondly, the CO promotes a better formation and retention of perfect rings in the early stage of graphene nucleation and reduces the edge growth barriers. Thirdly, these deoxidation barriers of CO are reduced after CO participates in graphene edge growth. This paper provides a strategy for the lowtemperature growth of wrinkles-free graphene on transition metal substrates using CH3OH.

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
Nano Research
Nano Research 化学-材料科学:综合
CiteScore
14.30
自引率
11.10%
发文量
2574
审稿时长
1.7 months
期刊介绍: Nano Research is a peer-reviewed, international and interdisciplinary research journal that focuses on all aspects of nanoscience and nanotechnology. It solicits submissions in various topical areas, from basic aspects of nanoscale materials to practical applications. The journal publishes articles on synthesis, characterization, and manipulation of nanomaterials; nanoscale physics, electrical transport, and quantum physics; scanning probe microscopy and spectroscopy; nanofluidics; nanosensors; nanoelectronics and molecular electronics; nano-optics, nano-optoelectronics, and nano-photonics; nanomagnetics; nanobiotechnology and nanomedicine; and nanoscale modeling and simulations. Nano Research offers readers a combination of authoritative and comprehensive Reviews, original cutting-edge research in Communication and Full Paper formats. The journal also prioritizes rapid review to ensure prompt publication.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信