화학공학소재연구정보센터
홈 로그인 로그아웃 연락처 사이트맵
Journal of Industrial and Engineering Chemistry, Vol.80, 136-151, December, 2019
DOI10.1016/j.jiec.2019.07.041  Export Citation
Theoretical prediction of thermal and electronic properties of metal-organic frameworks
Harmeet Kaur1, 2, Shashank Sundriyal1, 2, Virendra Kumar1, 3, Amit L. Sharma1, 2, Ki-Hyun Kim4, †, Bo Wang4, and Akash Deep1, 2, †
  • 1Central Scientific Instruments Organisation (CSIR-CSIO), Sector 30 C, Chandigarh, 160030, India
  • 2Academy of Scientific and Innovative Research, CSIR-CSIO, Sector 30 C, Chandigarh, 160030, India
  • 3Department of Computer Science & Applications, Panjab University, Chandigarh 160014, India
  • 4School of Chemistry and Chemical Engineering, Beijing Institute of Technology, 5 S. Zhongguancun Ave., Haidian District, Beijing 100081, China
E-mail:,
Computational studies on metal-organic frameworks (MOFs) have immensely helped researchers optimize their performance through the prediction and elucidation of different physical/chemical phenomena. This article discusses the recent advances in the applications of computational methods for the analysis of electronic and thermal properties of MOFs based on the theoretical calculations of their properties like band gap, conductivity, thermal expansion coefficient, heat capacity, thermal conductivity, and entropy. This review article is thus expected to help researchers in related research areas explore different simulation tools for prediction and verification of MOF-related experimental data.
Keywords:Metal-organic frameworks;Theoretical studies;Computational methods;Simulation;Electronic properties;Density functional theory
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