Graphene with line defect as a membrane for gas separation: Design via a first-principles modeling

• Published in: Surface science Vol. 607; pp. 153 - 158
• Main Authors: Qin, Xian, Meng, Qingyuan, Feng, Yuanping, Gao, Yufei
• Format: Journal Article
• Language: English
• Published: Kidlington Elsevier B.V 01.01.2013; Elsevier
• Subjects: 1D line defect; All-hydrogen passivated pore; Barriers; Clean energy; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Cross-disciplinary physics: materials science; rheology; Diffusion barrier; Dislocations; Exact sciences and technology; First-principles calculations; Gas separation; Graphene; Mathematical models; Membranes; Physics; Porosity; Porous graphene; Diffusion barrier; First-principles calculations; Porous graphene; Gas separation; 1D line defect; All-hydrogen passivated pore; Diffusion barriers; Line defects; Hydrogen; Porous materials; Modelling
• ISSN: 0039-6028; 1879-2758
• DOI: 10.1016/j.susc.2012.08.024

A new line defect consisting of a sequence of octagons and all-hydrogen passivated pores in graphene was designed as a gas separation membrane using first-principles calculations. The all-hydrogen passivated pore produces a formidable barrier of 1.5eV for CH4 but an easily surmountable barrier of 0....