类石墨烯碳氮分离膜氢气提纯特性的机理研究

doi:10.15541/jim20190655

无机材料学报 ›› 2020, Vol. 35 ›› Issue (11): 1234-1238.DOI: 10.15541/jim20190655

类石墨烯碳氮分离膜氢气提纯特性的机理研究

侯琦, 王茂槐, 刘森, 董宏斌, 郭文跃, 鲁效庆

中国石油大学(华东) 材料科学与工程学院, 青岛 266580

收稿日期:2019-12-26 修回日期:2020-03-05 出版日期:2020-11-20 网络出版日期:2020-07-10
作者简介:侯琦(1999-), 男, 硕士研究生. E-mail: 826948851@qq.com.
基金资助:
山东省自然科学基金(ZR2019MEM005, ZR2017MA024); 研究生创新工程项目(YCX2019072); 大学生创新创业训练计划项目(201910425022); Shandong Natural Science Foundation (ZR2019MEM005, ZR2017MA024); Postgraduate’s Innovation Project (YCX2019072); Innovation and Entrepreneurship Training Program for College Students (201910425022)

Mechanisms of Hydrogen Purification in a Graphene-like Carbon Nitride Separation Membrane

HOU Qi, WANG Maohuai, LIU Sen, DONG Hongbin, GUO Wenyue, LU Xiaoqing

School of Materials Science and Engineering, China University of Petroleum, Qingdao 266580, China

Received:2019-12-26 Revised:2020-03-05 Published:2020-11-20 Online:2020-07-10
About author:HOU Qi(1999-), male, Master candidate. E-mail: 826948851@qq.com

摘要/Abstract

摘要： 氢气作为一种可再生、高效的清洁能源, 在工业生产中必须保证纯度。膜分离技术是一种有效的手段。本工作采用密度泛函理论和分子动力学模拟方法研究了一种新型的类石墨烯碳氮(C₉N₄)分离膜对于H₂的分离提纯性能。密度泛函理论计算结果显示气体在C₉N₄分离膜上的吸附属于物理吸附。C₉N₄分离膜表现出极高的H₂渗透率和优异的选择性, 300 K下H₂渗透率达到1.89×10^-5 mol∙m^-2∙s^-1∙Pa^-1, H₂/CH₄的选择性达到10²⁴。分子动力学模拟的结果也显示C₉N₄分离膜具有良好的H₂分离特性。

关键词: 碳氮分离膜, 氢气提纯, 选择性, 渗透率

Abstract: The purity of hydrogen, a renewable and efficient clean energy, has to be guaranteed in industry production. Membrane separation technology is an efficient approach. Herein, the hydrogen purification performance in a new type graphene-like carbon nitride (C₉N₄) membrane has been investigated by using density functional theory (DFT) and molecular dynamics (MD) simulation. Results of DFT calculations showed that gases were physically adsorbed on C₉N₄membrane. C₉N₄ membrane exhibited considerably high permeability and excellent selectivity for H₂. The permeance of H₂reached 1.89×10^-5mol∙m^-2∙s^-1∙Pa^-1, and the selectivity of H₂/CH₄ reached 10²⁴ at 300 K. Results of MD simulations also demonstrated that C₉N₄ membrane exhibited good hydrogen separation performance.

Key words: carbon nitride membrane, hydrogen purification, selectivity, permeance

中图分类号:

O611.3

侯琦, 王茂槐, 刘森, 董宏斌, 郭文跃, 鲁效庆. 类石墨烯碳氮分离膜氢气提纯特性的机理研究[J]. 无机材料学报, 2020, 35(11): 1234-1238.

HOU Qi, WANG Maohuai, LIU Sen, DONG Hongbin, GUO Wenyue, LU Xiaoqing. Mechanisms of Hydrogen Purification in a Graphene-like Carbon Nitride Separation Membrane[J]. Journal of Inorganic Materials, 2020, 35(11): 1234-1238.

参考文献

[1] BALAT M.Potential importance of hydrogen as a future solution to environmental and transportation problems.International Journal of Hydrogen Energy, 2008, 33(15): 4013-4029.
[2] MUELLER-LANGER F, TZIMAS E, KALTSCHMITT M,et al. Techno-economic assessment of hydrogen production processes for the hydrogen economy for the short and medium term. International Journal of Hydrogen Energy, 2007, 32(16): 3797-3810.
[3] BODDIEN A, LOGES B, JUNGE H,et al. Hydrogen generation at ambient conditions: application in fuel cells. ChemSusChem: Chemistry & Sustainability Energy & Materials, 2008, 1(8/9): 751-758.
[4] BRUEL M.Application of hydrogen ion beams to silicon on insulator material technology.Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 1996, 108(3): 313-319.
[5] WEI S, ZHOU S, WU Z,et al. Mechanistic insights into porous graphene membranes for helium separation and hydrogen purification. Applied Surface Science, 2018, 441: 631-638.
ZHOU S, WANG Z, WANG M,et al. Nanoporous boron nitride membranes for helium separation. ACS Applied Nano Materials, 2019, 2(7): 4471-4479.
[6] WANG M, WANG Z, ZHOU S,et al. Strain-controlled carbon nitride: a continuously tunable membrane for gas separation. Applied Surface Science, 2020, 506: 144675.
[7] LI F, QU Y, ZHAO M.Efficient helium separation of graphitic carbon nitride membrane.Carbon, 2015, 95: 51-57.
[8] MA Z, ZHAO X, TANG Q,et al. Computational prediction of experimentally possible g-C₃N₃ monolayer as hydrogen purification membrane. International Journal of Hydrogen Energy, 2014, 39(10): 5037-5042.
[9] XU B, XIANG H, WEI Q, et al. Two-dimensional graphene-like C₂N: an experimentally available porous membrane for hydrogen purification. Physical Chemistry Chemical Physics, 2015, 17(23): 15115-15118.
[10] CHEN H, ZHANG S, JIANG W,et al. Prediction of two-dimensional nodal-line semimetals in a carbon nitride covalent network. Journal of Materials Chemistry A, 2018, 6(24): 11252-11259.
[11] DELLEY B.From molecules to solids with the DMol³ approach.Journal of Chemical Physics, 2000, 113(18): 7756-7764.
[12] PERDEW J P, BURKE K, ERNZERHOF M.Generalized gradient approximation made simple.Physical Review Letters, 1996, 77(18): 3865.
[13] GRIMME S, ANTONY J, EHRLICH S,et al. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. The Journal of Chemical Physics, 2010, 132(15): 154104.
[14] HALGREN T A, LIPSCOMB W N.The synchronous-transit method for determining reaction pathways and locating molecular transition states.Chemical Physics Letters, 1977, 49(2): 225-232.
[15] SUN H.COMPASS: anab initio force-field optimized for condensed-phase applications overview with details on alkane and benzene compounds. The Journal of Physical Chemistry B, 1998, 102(38): 7338-7364.
[16] ZHU L, XUE Q, LI X,et al. C₂N: an excellent two-dimensional monolayer membrane for He separation. Journal of Materials Chemistry A, 2015, 3(42): 21351-21356.
[17] LI Y, LIAO Y, CHEN Z.Be₂C monolayer with quasi-planar hexacoordinate carbons: a global minimum structure.Angewandte Chemie International Edition, 2014, 53(28): 7248-7252.
[18] BLANKENBURG S, BIERI M, FASEL R, et al. Porous graphene as an atmospheric nanofilter. Small, 2010, 6(20): 2266-2271.
[19] HU W, WU X, LI Z,et al. Porous silicene as a hydrogen purification membrane. Physical Chemistry Chemical Physics, 2013, 15(16): 5753-5757.
[20] JIAO Y, DU A, HANKEL M,et al. Graphdiyne: a versatile nanomaterial for electronics and hydrogen purification. Chemical Communications, 2011, 47(43): 11843-11845.
[21] OYAMA S, LEE D, HACARLIOGLU P,et al. Theory of hydrogen permeability in nonporous silica membranes. Journal of Membrane Science, 2004, 244(1/2): 45-53.
[22] ZHU Z.Permeance should be used to characterize the productivity of a polymeric gas separation membrane.Journal of Membrane Science, 2006, 281(1/2): 754-755.

类石墨烯碳氮分离膜氢气提纯特性的机理研究

Mechanisms of Hydrogen Purification in a Graphene-like Carbon Nitride Separation Membrane

RichHTML

PDF (PC)

可视化

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 14

编辑推荐

Metrics

本文评价

[1]	刘海方, 苏海军, 申仲琳, 姜浩, 赵迪, 刘园, 张军, 刘林, 傅恒志. 激光增材制造超高温氧化物共晶陶瓷研究进展[J]. 无机材料学报, 2022, 37(3): 255-266.
[2]	吉永记, 刘东, 李强. 半透明太阳能电池的热力学极限效率研究[J]. 无机材料学报, 2022, 37(2): 204-208.
[3]	郭李娜, 何雪冰, 吕琳, 吴丹, 原弘. 调控CuO表面性质选择性电催化还原CO₂制HCOOH[J]. 无机材料学报, 2022, 37(1): 29-37.
[4]	罗清,苑青,蒋前勤,于乃森. Cu-SSZ-13/碳化硅废料复合材料的合成及其 NH₃-SCR性能研究[J]. 无机材料学报, 2019, 34(9): 953-960.
[5]	袁贝贝，周蓓蓓，章跃标，施剑林. 具有尺寸和电荷选择性多功能分子吸附能力的电荷可转变型金属-有机框架材料[J]. 无机材料学报, 2018, 33(3): 352-356.
[6]	陈健, 郑玉婴, 张延兵, 邹海强, 卢秀恋. 氧化还原沉淀法制备MnO₂/MWCNTs催化剂及其低温SCR活性[J]. 无机材料学报, 2016, 31(12): 1347-1354.
[7]	李军, 潘磊, 王际童, 龙东辉, 乔文明, 凌立成. 球形活性炭担载MnO_x-CeO₂和三聚氰胺的低温脱硝行为研究[J]. 无机材料学报, 2016, 31(11): 1205-1211.
[8]	孙阳, 薛伟江, 孙加林, 周国治, 黄勇. 海藻酸钠离子凝胶法制备直通孔氧化铝多孔陶瓷[J]. 无机材料学报, 2015, 30(8): 877-881.
[9]	杨冬花, 王新波, 石宝宝, 武正簧, 李晓峰, 窦涛. 甲醇定向转化制二甲苯的复合分子筛ZSM-5/EU-1的合成及其应用[J]. 无机材料学报, 2014, 29(4): 357-363.
[10]	吴大旺, 张秋林, 林涛, 龚茂初, 陈耀强. Fe对Mn/CeO₂-TiO₂催化剂低温NH₃选择性催化还原NO的影响[J]. 无机材料学报, 2012, 27(5): 495-500.
[11]	成岳,王连军,李健生,孙秀云,刘晓东. 用不含有机模板剂的晶化液在多孔α-Al₂O₃管上合成ZSM-5沸石膜[J]. 无机材料学报, 2005, 20(6): 1488-1492.
[12]	傅刚,陈志雄,张进修. SnO₂气敏元件灵敏度及选择性的复阻抗分析[J]. 无机材料学报, 2000, 15(3): 456-460.
[13]	曹韫真,胡行方. 反应溅射NiCrO_x薄膜过程及其光学性质的研究[J]. 无机材料学报, 2000, 15(2): 304-308.
[14]	陈颉,葛新石,胡行方. ITO的热辐射性质与等离子波长关系的实验研究[J]. 无机材料学报, 2000, 15(2): 371-375.