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

作　　者：Chaojie Yu Haiyang Liu Xiaoli Sun Jianjian Shi Zhiyu Jing Xiucai Sun Yuqing Song Wanjian Yin Guangping Zhang Luzhao Sun Zhongfan Liu 

机构地区：[1]Beijing Graphene Institute, Beijing, 100095, China [2]School of Physics and Electronics, Shandong Normal University, Jinan, 250014, China [3]Center for Nanochemistry, Beijing National Laboratory for Molecular Sciences, College of Chemistry and Molecular Engineering, Peking University, Beijing, 100871, China [4]School of Electronic Engineering, Chengdu Technological University, Chengdu, 611730, China [5]Academy for Advanced Interdisciplinary Research, School of Instrument and Electronics, North University of China, Taiyuan, 030051, China [6]College of Energy, Soochow Institute for Energy and Materials Innovations, Soochow University, Suzhou, 215006, China

出　　处：《Nano Research》2024年第11期10235-10241,共7页纳米研究（英文版）

基　　金：supported by the National Natural Science Foundation of China(No.T2188101);Beijing National Laboratory for Molecular Science(No.BNLMS-CXTD-202001);National Key R&D Program of China(No.2018YFA0703502).

摘　　要：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_(3)OH, on low-temperature CVD growth of graphene on Cu and CuNi substrate. We calculated all the possible cleavage paths for CH_(3)OH on transition metal substrates. The results show that, firstly, the cleavage barriers of CH_(3)OH on transition metal substrates are slightly lower than those of CH_(4), 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_(3)OH.

关 键 词：density functional theory(DFT) CH3OH CU(111) CuNi alloys GRAPHENE chemical vapor deposition 

分 类 号：TQ127.11[化学工程—无机化工]