摘要
Membrane technology has been used for H_2 purification. In this paper, the systematic density functional simulations are conducted to study the separation of H_2 from the impurity gases(H_2, N_2, H_2 O, CO, Cl_2, and CH_4) by the bilayer porous graphitic carbon nitride(g-C_3 N_4) membrane. Theoretically, the bilayer g-C3 N4 membrane with a diameter of about3.25 A? should be a perfect candidate for H_2 purification from these mixed gases, which is verified by the high selectivity(S) for H_2 over other kinds of gases(3.43 × 1028 for H_2/N2; 1.40 × 1028 for H_262/H_2 O; 1.60 × 10 for H_2/CO; 4.30 × 10^(14) for H_2/Cl_2; 2.50 × 10^(55) for H_2/CH_4), and the permeance(P) of H_2(13 mol/m^2·s·Pa) across the bilayer g-C_3 N_4 membrane at 300 K, which should be of great potential in energy and environmental research. Our studies highlight a new approach towards the final goal of high P and high S molecular-sieving membranes used in simple structural engineering.
Membrane technology has been used for H_2 purification. In this paper, the systematic density functional simulations are conducted to study the separation of H_2 from the impurity gases(H_2, N_2, H_2 O, CO, Cl_2, and CH_4) by the bilayer porous graphitic carbon nitride(g-C_3 N_4) membrane. Theoretically, the bilayer g-C3 N4 membrane with a diameter of about3.25 A? should be a perfect candidate for H_2 purification from these mixed gases, which is verified by the high selectivity(S) for H_2 over other kinds of gases(3.43 × 1028 for H_2/N2; 1.40 × 1028 for H_262/H_2 O; 1.60 × 10 for H_2/CO; 4.30 × 10^(14) for H_2/Cl_2; 2.50 × 10^(55) for H_2/CH_4), and the permeance(P) of H_2(13 mol/m^2·s·Pa) across the bilayer g-C_3 N_4 membrane at 300 K, which should be of great potential in energy and environmental research. Our studies highlight a new approach towards the final goal of high P and high S molecular-sieving membranes used in simple structural engineering.
作者
郭源
唐春梅
王鑫波
王成
付玲
Chunmei Tang;Xinbo Wang;Cheng Wang;Ling Fu
基金
Project supported by the Fundamental Research Funds for the Central Universities,China(Grant No.2018B19414)
the Natural Science Foundation of Jiangsu Province,China(Grant No.BK20161501)
the Six Talent Peaks Project in Jiangsu Province,China(Grant No.2015-XCL-010)
the National Natural Science Foundation of China(Grant Nos.51776094 and 51406075)
the Program of Henan Provincial Department of Education,China(Grant No.16A330004)
the Special Fund of Nanyang Normal University,China(Grant No.ZX2016003)
the Science and Technology Program of Henan Department of Science and Technology,China(Grant No.182102310609)
the Scientific Research and Service Platform Fund of Henan Province,China(Grant No.2016151)
