The Open Nanoscience Journal

2009, 3 : 34-55
Published online 2009 November 10. DOI: 10.2174/1874140100903010034
Publisher ID: TONANOJ-3-34

Density Functional Theory Calculations on Interface Structures and Adsorption Properties of Graphenes: A Review

Z. M. Ao and Q. Jiang
Key Laboratory of Automobile Materials, Ministry of Education, and School of Materials Science and Engineering, Jilin University, Changchun 130022, China

ABSTRACT

This review covers interface properties and adsorption behaviors of graphene underlying density functional theory (DFT) simulations and their relevance in evaluation, developing and discovering new materials for gas sensors and hydrogen storage materials. It is intended to be of interest for both experimentalists and theorists to expand application fields of graphene.