Textile Science and Engineering (한국섬유공학회지)

The Korean Fiber Society (한국섬유공학회)
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Density Functional Theory Study on Polybenzimidazole with Sulfonic Acid Functional Group for PEMFC Applications

프로톤 교환 멤브레인 연료전지에 이용되는 폴리벤즈이미다졸 방열 소재의 술폰산기 영향에 대한 밀도범함수이론 연구

  • Kwon, Soonchul (School of Civil and Environmental Engineering, Georgia Institute of Technology) ;
  • Lee, Seung Geol (Department of Organic Material Science and Engineering, Pusan National University)
  • 권순철 (조지아공과대학 토목환경공학부) ;
  • 이승걸 (부산대학교 유기소재시스템공학과)
  • Received : 2015.04.04
  • Accepted : 2015.05.25
  • Published : 2015.06.30
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Abstract

In this study, we performed density functional theory (DFT) calculations to elucidate the effect of sulfonic acid functional group on the hydrophilicity of polybenzimidazole (PBI). We investigated the adsorption of $H_2O$ molecules on sulfonated PBI (SPBI) and on disulfonated PBI (DSPBI) with cis- or trans-conformation. We analyzed electronic properties such as charge re-distribution and electronic band gap in terms of the optimized structure of PBI systems. We found that PBI with higher degree of sulfonation shows greater hydrophilicity and that trans-DSPBI shows greater hydrophilicity than cis-DSPBI.

Keywords

References

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