Graphdiyne as a High-Efficiency Membrane for Separating Oxygen from Harmful Gases: A First-Principles Study.
We theoretically explored the adsorption and diffusion properties of oxygen and several harmful gases penetrating the graphdiyne monolayer. According to our first-principles calculations, the oxidation of the acetylenic bond in graphdiyne needs to surmount an energy barrier of ca. 1.97 eV, implying that graphdiyne remains unaffected under oxygen-rich conditions. In a broad temperature range, graphdiyne with well-defined nanosized pores exhibits a perfect performance for oxygen separation from typical noxious gases, which should be of great potential in medical treatment and industry.
Department of Applied Physics, Nanjing University of Science and Technology , Nanjing 210094, People's Republic of China.
Zhaoshun
Z
Meng
Department of Applied Physics, Nanjing University of Science and Technology , Nanjing 210094, People's Republic of China.
Xirui
X
Zhang
Department of Applied Physics, Nanjing University of Science and Technology , Nanjing 210094, People's Republic of China.
Yadong
Y
Zhang
Department of Applied Physics, Nanjing University of Science and Technology , Nanjing 210094, People's Republic of China.
Haiqi
H
Gao
Department of Applied Physics, Nanjing University of Science and Technology , Nanjing 210094, People's Republic of China.
Yunhui
Y
Wang
Department of Applied Physics, Nanjing University of Science and Technology , Nanjing 210094, People's Republic of China.
Qi
Q
Shi
School of Materials Science and Engineering, Jiangsu University , Zhenjiang 212013, People's Republic of China.
Dewei
D
Rao
Department of Applied Physics, Nanjing University of Science and Technology , Nanjing 210094, People's Republic of China.
Yuzhen
Y
Liu
Department of Applied Physics, Nanjing University of Science and Technology , Nanjing 210094, People's Republic of China.
Kaiming
K
Deng
Department of Applied Physics, Nanjing University of Science and Technology , Nanjing 210094, People's Republic of China.
Ruifeng
R
Lu
adsorption; first-principles calculations; graphdiyne; monolayer membrane; oxygen separation; permeance; selectivity