Hydrogen adsorption on boron doped graphene: an {\it ab initio} study

Abstract

The electronic and structural properties of (i) boron doped graphene sheets, and (ii) the chemisorption processes of hydrogen adatoms on the boron doped graphene sheets have been examined by {\it ab initio} total energy calculations.

7 pages, 4 figures

References in corpus (1)

• The structure of suspended graphene sheets

Cited by in corpus (6)

• Properties of Graphene: A Theoretical Perspective
• Chemical functionalization of graphene with defects
• Barrierless procedure for substitutionally doping graphene sheets with boron atoms: ab initio calculations
• Structure and energetics of hydrogen chemisorbed on a single graphene layer to produce graphane
• The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations
• Revealing trends in catalytic activity of adatoms for hydrogen adsorption on carbon: a case study of graphene and carbon nanotube