Quantum Tunneling Enhanced Hydrogen Desorption from Graphene Surface: Atomic versus Molecular Mechanism

作     者：Yangwu Tong Yong Yang 童洋武;杨勇

作者机构：Science Island Branch of Graduate SchoolUniversity of Science and Technology of ChinaHefei 230026China Key Lab of Photovoltaic and Energy Conservation MaterialsInstitute of Solid State PhysicsHFIPSChinese Academy of SciencesHefei 230031China 

出 版 物：《Chinese Physics Letters》 (中国物理快报（英文版）)

年 卷 期：2024年第41卷第8期

页      面：58-68页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

基　　金：financially supported by the National Natural Science Foundation of China(Grant Nos.12074382 and 11474285) 

主　　题：desorption quantum mechanism 

摘      要：We study the desorption mechanism of hydrogen isotopes from graphene surface using first-principles calculations,with focus on the effects of quantum *** low temperatures,quantum tunneling plays a dominant role in the desorption process of both hydrogen monomers and *** the case of dimer desorption,two types of mechanisms,namely the traditional one-step desorption in the form of molecules(molecular mechanism),and the two-step desorption in the form of individual atoms(atomic mechanism),are studied and *** the ortho-dimers,the dominant desorption mechanism is found to switch from the molecular mechanism to the atomic mechanism above a critical temperature,which is∼300K and 200K for H and D,respectively.