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 0.12eV for H2. Hence it exhibits extremely high separation capability in favor of H2 among all studied species with the selectivity on the order of 1022 for H2/CH4. These results suggest that such a line-defect-containing graphene-based membrane could play a great role on numerous clean energy applications. [Display omitted] ► The line defect consisting of octagons and pentagons presents poor separation capability. ► The new line defect composed of octagons and pores shows metallic property. ► The all-hydrogen passivated pore produces appropriate diffusion barriers for gases. ► The diffusion barrier derives from the electron overlap between molecule and pore. ► The new porous graphene presents high selectivity in favor of H2.