References
- Q. F. Li, J. O. Jensen, R. F. Savinell, and N. J. Bjerrum, "High Temperature Proton Exchange Membranes Based on Polybenzimidazoles for Fuel Cells", Prog. Polym. Sci., 2009, 34, 449-477. https://doi.org/10.1016/j.progpolymsci.2008.12.003
- T. S. Chung, "A Critical Review of Polybenzimidazoles: Historical Development and Future R&D", J. Macromol. Sci. R M C, 1997, C37, 277-301.
- E. W. Neuse, "Aromatic Polybenzimidazoles - Syntheses, Properties, and Applications", Adv. Polym. Sci., 1982, 47, 1-42. https://doi.org/10.1007/BFb0038530
- J. M. Bae, I. Honma, M. Murata, T. Yamamoto, M. Rikukawa, and N. Ogata, "Properties of Selected Sulfonated Polymers as Proton-conducting Electrolytes for Polymer Electrolyte Fuel Cells", Solid State Ionics, 2002, 147, 189-194. https://doi.org/10.1016/S0167-2738(02)00011-5
- M. Kawahara, M. Rikukawa, and K. Sanui, "Relationship between Absorbed Water and Proton Conductivity in Sulfopropylated Poly(benzimidazole)", Polym. Adv. Technol., 2000, 11, 544-547. https://doi.org/10.1002/1099-1581(200008/12)11:8/12<544::AID-PAT3>3.0.CO;2-N
- M. Kawahara, M. Rikukawa, K. Sanui, and N. Ogata, “Synthesis and Proton Conductivity of Sulfopropylated Poly(benzimidazole) Films”, Solid State Ionics, 2000, 136, 1193-1196.
- W. Koch and M. C. Holthausen, "A Chemist's Guide to Density Functional Theory", Wiley-VCH, Weinheim, 2001.
-
$DMol^3$ , Accelrys Inc., San Diego, 2005, - J. P. Perdew, K. Burke, and M. Ernzerhof, "Generalized Gradient Approximation Made Simple", Phys. Rev. Lett., 1996, 77, 3865-3868. https://doi.org/10.1103/PhysRevLett.77.3865
- J. P. Perdew, K. Burke, and Y. Wang, "Generalized Gradient Approximation for the Exchange-correlation Hole of a Manyelectron System", Phys. Rev. B, 1996, 54, 16533-16539. https://doi.org/10.1103/PhysRevB.54.16533
- S. G. Lee, J. I. Choi, W. Koh, and S. S. Jang, "Adsorption of beta-D-glucose and Cellobiose on Kaolinite Surfaces: Density Functional Theory (DFT) Approach", Appl. Clay Sci., 2013, 71, 73-81. https://doi.org/10.1016/j.clay.2012.11.002
-
S. Kwon, J. I. Choi, S. G. Lee, and S. S. Jang, "A Density Functional Theory (DFT) Study of
$CO_2$ Adsorption on Mgrich Minerals by Enhanced Charge Distribution", Comp. Mater. Sci., 2014, 95, 181-186. https://doi.org/10.1016/j.commatsci.2014.07.042 -
S. Kwon, J. Hwang, H. Lee, and W. R. Lee, "Interactive
$CO_2$ Adsorption on the BaO (100) Surface: A Density Functional Theory (DFT) Study", Bull. Korean Chem. Soc., 2010, 31, 2219-2222. https://doi.org/10.5012/bkcs.2010.31.8.2219 - W. Koh, J. I. Choi, K. Donaher, S. G. Lee, and S. S. Jang, "Mechanism of Li Adsorption on Carbon Nanotube-Fullerene Hybrid System: A First-Principles Study", ACS Appl. Mater. Inter., 2011, 3, 1186-1194. https://doi.org/10.1021/am200018w
- W. Koh, J. I. Choi, E. Jeong, S. G. Lee, and S. S. Jang, "Li Adsorption on a Fullerene-Single Wall Carbon Nanotube Hybrid System: Density Functional Theory Approach", Curr. Appl. Phys., 2014, 14, 1748-1754. https://doi.org/10.1016/j.cap.2014.09.031
- W. Koh, J. I. Choi, S. G. Lee, W. R. Lee, and S. S. Jang, “Firstprinciples Study of Li Adsorption in a Carbon Nanotubefullerene Hybrid System”, Carbon, 2011, 49, 286-293. https://doi.org/10.1016/j.carbon.2010.09.022
- W. Koh, J. H. Lee, S. G. Lee, J. I. Choi, and S. S. Jang, "Li Adsorption on a Graphene-Fullerene Nanobud System: Density Functional Theory Approach", RSC Advances, 2015, 5, 32819-32825. https://doi.org/10.1039/C4RA15619F
- W. Koh, H. S. Moon, S. G. Lee, J. I. Choi, and S. S. Jang, "A First-principles Study of Lithium Adsorption on a Graphenefullerene Nanohybrid System", Chemphyschem, 2015, 16, 789-795. https://doi.org/10.1002/cphc.201402675
-
S. Kwon, S. G. Lee, E. Chung, and W. R. Lee, "
$CO_2$ Adsorption on$H_2O$ -saturated BaO(100) and Induced Barium Surface Dissociation", Bull. Korean Chem. Soc., 2015, 36, 11-16. https://doi.org/10.1002/bkcs.10000 - H. S. Moon, J. H. Lee, S. Kwon, I. T. Kim, and S. G. Lee, "Mechanisms of Na Adsorption on Graphene and Graphene Oxide: Density Functional Theory Approach", Carbon Lett., 2015, 16, 116-120. https://doi.org/10.5714/CL.2015.16.2.116
- R. S. Mulliken, "Electronic Population Analysis on LCAO- MO Molecular Wave Functions. I", J. Chem. Phys., 1955, 23, 1833-1840. https://doi.org/10.1063/1.1740588
- A. Luzar and D. Chandler, "Structure and Hydrogen-Bond Dynamics of Water-Dimethyl Sulfoxide Mixtures by Computer-Simulations", J. Chem. Phys., 1993, 98, 8160-8173. https://doi.org/10.1063/1.464521