Citation:
LIU Xiao-Qiang, TIAN Zhi-Yue, CHU Wei, XUE Ying. CH4, CO2 and H2OAdsorption on Nonmetallic Atom-Decorated Graphene Surfaces[J]. Acta Physico-Chimica Sinica,
;2014, 30(2): 251-256.
doi:
10.3866/PKU.WHXB201312243
-
As an unconventional gas, coalbed methane (CBM) is a desirable alternative energy source to conventional fossil fuels such as coal, oil, and natural gas. In this work, non-metallic atom X (X=H, O, N, S, P, Si, F, or Cl)- decorated Gr (graphene) (X-Gr) was used to represent the surface models of coal with structural heterogeneity. Using density functional theory, the adsorption of the CBM component Y (Y=CH4, CO2, H2O) on X-Gr was systematically investigated. The results indicate that CH4, CO2, and H2O are weakly bound to X-Gr, and the interactions between the adsorbate and the surface can be described as physisorption, which was identified through the density of states and electronic density difference analysis. Furthermore, CH4 has very large adsorption energies to H- and Cl-decorated graphene. The dopants X, such as N, O, F, and Cl, are very od adsorbents for CO2 and the influence of the dopants N and Cl cannot be ignored for the adsorption of H2O. In general, the adsorption energies of H2O on X-Gr are larger than those of CO2, while CH4 has the lowest adsorption energies, namely, the order of adsorption is H2O> CO2>CH4. Consequently, the injection of H2O or CO2 into methane-rich coal seams strongly enhances the CBM recovery efficiency via competitive adsorption with CH4 on the coal surface. The results provide a molecular-level insight into the interactions between CBM and X-Gr, and might offer useful information for recovery and purification of coalbed methane.
-
-
-
[1]
(1) Boyer, C. M.; Bai, Q. Z. Int. J. Coal. Geol. 1998, 35, 349. doi: 10.1016/S0166-5162(97)00041-4
-
[2]
(2) Liang, B.; Sun,W.; Qi, Q.; Li, H. Int. J. Min. Sci. Technol. 2012,22, 891. doi: 10.1016/j.ijmst.2012.12.006
-
[3]
(3) Chen, G.; Yang, J.; Liu, Z. Energy Fuels 2012, 26, 4583. doi: 10.1021/ef3001168
-
[4]
(4) Xie, H.; Zhao, X.; Liu, J.; Zhang, R.; Xue, D. Int. J. Min. Sci. Technol. 2012, 22, 749. doi: 10.1016/j.ijmst.2012.12.010
-
[5]
(5) Jiang,W. P. China Coalbed Methane 2009, 6, 19. [降文萍. 中国煤层气, 2009, 6, 19.]
-
[6]
(6) Liu, Y. Y.;Wilcox, J. Environ. Sci. Technol. 2011, 45, 809. doi: 10.1021/es102700c
-
[7]
(7) Kowalczyk, P.; Gauden, P. A.; Terzyk, A. P.; Furmaniak, S.;Harris, P. J. F. J. Phys. Chem. C 2012, 116, 13640. doi: 10.1021/jp302776z
-
[8]
(8) Jiang, Q.; Chu,W.; Sun,W. J.; Liu, F. S.; Xue, Y. Acta Phys. -Chim. Sin. 2012, 28, 1101. [蒋倩, 储伟, 孙文晶,刘凤嗣, 薛英. 物理化学学报, 2012, 28, 1101.] doi: 10.3866/PKU.WHXB201203054
-
[9]
(9) Li, S.; Tang, D.; Xu, H.; Yang, Z.; Guo, L. Energy Fuels 2012,26, 5005. doi: 10.1021/ef300432m
-
[10]
(10) Mathews, J. P.; Chaffee, A. L. Fuel 2012, 96, 1. doi: 10.1016/j.fuel.2011.11.025
-
[11]
(11) Vejahati, F.; Xu, Z.; Gupta, R. Fuel 2010, 89, 904. doi: 10.1016/j.fuel.2009.06.013
-
[12]
(12) Zhao, J.; Buldum, A.; Han, J.; Lu, J. P. Nanotechnology 2002,13, 195. doi: 10.1088/0957-4484/13/2/312
-
[13]
(13) Liu, Y.;Wilcox, J. Environ. Sci. Technol. 2012, 47, 95.
-
[14]
(14) Qiu, N. X.; Xue, Y.; Guo, Y.; Sun,W. J.; Chu,W. Comp. Theor. Chem. 2012, 992, 37. doi: 10.1016/j.comptc.2012.04.024
-
[15]
(15) Mo, J. J.; Xue, Y.; Liu, X. Q.; Qiu, N. X.; Chu,W.; Xie, H. P.Surf. Sci. 2013, 616, 85. doi: 10.1016/j.susc.2013.05.009
-
[16]
(16) Liu, X. Q.; Xue, Y.; Tian, Z. Y.; Mo, J. J.; Qiu, N. X.; Chu,W.Xie, H. P. App. Surf. Sci. 2013, 285P, 190.
-
[17]
(17) Qu, S.; Yang, J.; Liu, Z. Energy Fuels 2012, 26, 3928. doi: 10.1021/ef300123s
-
[18]
(18) Segall, M. D.; Lindan, P. J. D.; Probert, M. J.; Pickard, C. J.;Hasnip, P. J.; Clark, S. J.; Payne, M. C. J. Phys.: Condes. Matter 2002, 14, 2717. doi: 10.1088/0953-8984/14/11/301
-
[19]
(19) Ceperley, D. M.; Alder, B. J. Phys. Rev. Lett. 1980, 45, 566. doi: 10.1103/PhysRevLett.45.566
-
[20]
(20) Vanderbilt, D. Phys. Rev. B: Condes. Matter 1990, 41,7892. doi: 10.1103/PhysRevB.41.7892
-
[21]
(21) Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188. doi: 10.1103/PhysRevB.13.5188
-
[22]
(22) Fujimoto, Y.; Saito, S. Phys. Rev. B 2011, 84, 245446.
-
[23]
(23) Nakada, K.; Ishii, A. Solid State Commun. 2011, 151, 13. doi: 10.1016/j.ssc.2010.10.036
-
[24]
(24) Rubea, M.; Kysilka, J.; Nachtigall, P.; Bludsky, O. Phys. Chem. Chem. Phys. 2010, 12, 6438. doi: 10.1039/c001155j
-
[25]
(25) Vidali, G.; Ihm, G.; Kim, H. Y.; Cole, M.W. Surf. Sci. Rep.1991, 12, 135. doi: 10.1016/0167-5729(91)90012-M
-
[26]
(26) Mohammad, S. A.; Gasem, K. A. M. Energy Fuels 2012, 26,557. doi: 10.1021/ef201422e
-
[27]
(27) Firouzi, M.;Wilcox, J. Microporous Mesoporous Mat. 2012,158, 195. doi: 10.1016/j.micromeso.2012.02.045
-
[28]
(28) Hu, H.; Li, X.; Fang, Z.;Wei, N.; Li, Q. Energy 2010, 35,2939. doi: 10.1016/j.energy.2010.03.028
-
[1]
-
-
-
[1]
Hao XU , Ruopeng LI , Peixia YANG , Anmin LIU , Jie BAI . Regulation mechanism of halogen axial coordination atoms on the oxygen reduction activity of Fe-N4 site: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 695-701. doi: 10.11862/CJIC.20240302
-
[2]
Jie ZHAO , Sen LIU , Qikang YIN , Xiaoqing LU , Zhaojie WANG . Theoretical calculation of selective adsorption and separation of CO2 by alkali metal modified naphthalene/naphthalenediyne. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 515-522. doi: 10.11862/CJIC.20230385
-
[3]
Jingke LIU , Jia CHEN , Yingchao HAN . Nano hydroxyapatite stable suspension system: Preparation and cobalt adsorption performance. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1763-1774. doi: 10.11862/CJIC.20240060
-
[4]
Jie ZHAO , Huili ZHANG , Xiaoqing LU , Zhaojie WANG . Theoretical calculations of CO2 capture and separation by functional groups modified 2D covalent organic framework. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 275-283. doi: 10.11862/CJIC.20240213
-
[5]
Kaifu Zhang , Shan Gao , Bin Yang . Application of Theoretical Calculation with Fun Practice in Raman Spectroscopy Experimental Teaching. University Chemistry, 2025, 40(3): 62-67. doi: 10.12461/PKU.DXHX202404045
-
[6]
Zeyu XU , Anlei DANG , Bihua DENG , Xiaoxin ZUO , Yu LU , Ping YANG , Wenzhu YIN . Evaluation of the efficacy of graphene oxide quantum dots as an ovalbumin delivery platform and adjuvant for immune enhancement. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1065-1078. doi: 10.11862/CJIC.20240099
-
[7]
Meifeng Zhu , Jin Cheng , Kai Huang , Cheng Lian , Shouhong Xu , Honglai Liu . Classical Density Functional Theory for Understanding Electrochemical Interface. University Chemistry, 2025, 40(3): 148-152. doi: 10.12461/PKU.DXHX202405166
-
[8]
Fei Xie , Chengcheng Yuan , Haiyan Tan , Alireza Z. Moshfegh , Bicheng Zhu , Jiaguo Yu . d带中心调控过渡金属单原子负载COF吸附O2的理论计算研究. Acta Physico-Chimica Sinica, 2024, 40(11): 2407013-. doi: 10.3866/PKU.WHXB202407013
-
[9]
Fugui XI , Du LI , Zhourui YAN , Hui WANG , Junyu XIANG , Zhiyun DONG . Functionalized zirconium metal-organic frameworks for the removal of tetracycline from water. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 683-694. doi: 10.11862/CJIC.20240291
-
[10]
Jing Wang , Pingping Li , Yuehui Wang , Yifan Xiu , Bingqian Zhang , Shuwen Wang , Hongtao Gao . Treatment and Discharge Evaluation of Phosphorus-Containing Wastewater. University Chemistry, 2024, 39(5): 52-62. doi: 10.3866/PKU.DXHX202309097
-
[11]
Xiaochen Zhang , Fei Yu , Jie Ma . 多角度数理模拟在电容去离子中的前沿应用. Acta Physico-Chimica Sinica, 2024, 40(11): 2311026-. doi: 10.3866/PKU.WHXB202311026
-
[12]
Peng XU , Shasha WANG , Nannan CHEN , Ao WANG , Dongmei YU . Preparation of three-layer magnetic composite Fe3O4@polyacrylic acid@ZiF-8 for efficient removal of malachite green in water. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 544-554. doi: 10.11862/CJIC.20230239
-
[13]
Guang Huang , Lei Li , Dingyi Zhang , Xingze Wang , Yugai Huang , Wenhui Liang , Zhifen Guo , Wenmei Jiao . Cobalt’s Valor, Nickel’s Foe: A Comprehensive Chemical Experiment Utilizing a Cobalt-based Imidazolate Framework for Nickel Ion Removal. University Chemistry, 2024, 39(8): 174-183. doi: 10.3866/PKU.DXHX202311051
-
[14]
Weina Wang , Lixia Feng , Fengyi Liu , Wenliang Wang . Computational Chemistry Experiments in Facilitating the Study of Organic Reaction Mechanism: A Case Study of Electrophilic Addition of HCl to Asymmetric Alkenes. University Chemistry, 2025, 40(3): 206-214. doi: 10.12461/PKU.DXHX202407022
-
[15]
Fang Niu , Rong Li , Qiaolan Zhang . Analysis of Gas-Solid Adsorption Behavior in Resistive Gas Sensing Process. University Chemistry, 2024, 39(8): 142-148. doi: 10.3866/PKU.DXHX202311102
-
[16]
Ping ZHANG , Chenchen ZHAO , Xiaoyun CUI , Bing XIE , Yihan LIU , Haiyu LIN , Jiale ZHANG , Yu'nan CHEN . Preparation and adsorption-photocatalytic performance of ZnAl@layered double oxides. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 1965-1974. doi: 10.11862/CJIC.20240014
-
[17]
Shuanglin TIAN , Tinghong GAO , Yutao LIU , Qian CHEN , Quan XIE , Qingquan XIAO , Yongchao LIANG . First-principles study of adsorption of Cl2 and CO gas molecules by transition metal-doped g-GaN. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1189-1200. doi: 10.11862/CJIC.20230482
-
[18]
Maitri Bhattacharjee , Rekha Boruah Smriti , R. N. Dutta Purkayastha , Waldemar Maniukiewicz , Shubhamoy Chowdhury , Debasish Maiti , Tamanna Akhtar . Synthesis, structural characterization, bio-activity, and density functional theory calculation on Cu(Ⅱ) complexes with hydrazone-based Schiff base ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1409-1422. doi: 10.11862/CJIC.20240007
-
[19]
Xiaosong PU , Hangkai WU , Taohong LI , Huijuan LI , Shouqing LIU , Yuanbo HUANG , Xuemei LI . Adsorption performance and removal mechanism of Cd(Ⅱ) in water by magnesium modified carbon foam. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1537-1548. doi: 10.11862/CJIC.20240030
-
[20]
Jiali CHEN , Guoxiang ZHAO , Yayu YAN , Wanting XIA , Qiaohong LI , Jian ZHANG . Machine learning exploring the adsorption of electronic gases on zeolite molecular sieves. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 155-164. doi: 10.11862/CJIC.20240408
-
[1]
Metrics
- PDF Downloads(1224)
- Abstract views(1479)
- HTML views(61)