Hydrogen motions in defective graphene: the role of surface defects

被引：19

作者：

Cavallari, Chiara ^{[1
,2
,4
]}

Pontiroli, Daniele ^{[2
]}

Jimenez-Ruiz, Monica ^{[1
]}

Johnson, Mark ^{[1
]}

Aramini, Matteo ^{[2
]}

Gaboardi, Mattia ^{[2
]}

Parker, Stewart F. ^{[3
]}

Ricco, Mauro ^{[2
]}

Rols, Stephane ^{[1
]}

机构：

[1] Inst Laue Langevin, BP 156,71 Ave Martyrs, F-38000 Grenoble, France

[2] Univ Parma, Dipartimento Fis & Sci Terra, Via G Usberti 7-A, I-43124 Parma, Italy

[3] STFC Rutherford Appleton Lab, ISIS Facil, Didcot OX11 0QX, Oxon, England

[4] European Synchrotron Radiat Facil, 71 Ave Martyrs, F-38000 Grenoble, France

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2016年 / 18卷 / 36期

关键词：

H-2; FORMATION; CARBON; STABILITY; GRAPHITE; STORAGE; SPACE;

D O I：

10.1039/c6cp04727k

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Understanding the mobility of H at the surface of carbon nanostructures is one of the essential ingredients for a deep comprehension of the catalytic formation of H-2 in interstellar clouds. In this paper, we combine neutron vibrational spectroscopy with DFT molecular dynamics simulations to study the local environment of H structures chemisorbed at the surface of disordered graphene sheets. At 5 K, the ground state is composed of large clusters of hydrogen chemisorbed at sp(2) carbon sites, on the edges and in voids of the graphene sheets. At temperatures of similar to 300 K, a high degree of dispersion of the clusters is observed, involving the breaking and reforming of covalent bonds which, at low temperatures, is mediated by incoherent tunnelling of hydrogen.

引用

页码：24820 / 24824

页数：5

共 22 条

[1] LATTICE-DYNAMICAL MODEL FOR GRAPHITE [J].