Molecular modelling and machine learning for high-throughput screening of metal-organic frameworks for hydrogen storage

N. Scott Bobbitt, Randall Q. Snurr*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

70 Scopus citations


Hydrogen is an appealing energy storage solution for electric vehicles due to its low environmental impact and faster recharge times compared to batteries. However, there are many engineering challenges involved in safely storing a sufficient amount of hydrogen onboard a vehicle with a reasonable volumetric density. Nanoporous materials such as metal–organic frameworks (MOFs) have the potential to store hydrogen at high density and only moderate pressure. Considerable research has been devoted to finding new MOFs for hydrogen storage in recent years; however, a MOF that provides sufficient hydrogen density and is suitable to commercial applications has not yet been found. Much of this research makes use of molecular modelling to screen thousands of materials in a high-throughput way. Computational screening can be an effective tool for gaining insight into structure-performance relationships as well as finding specific candidates for an application. Recently, some research groups have also used machine learning to analyze data more effectively and accelerate the screening process. In this review, we discuss some recent advances in using molecular modelling and machine learning to find materials for hydrogen storage. We also discuss and compare some popular models for the hydrogen molecule and the accuracy of different equations of state, which are important considerations for accurate molecular simulations.

Original languageEnglish (US)
Pages (from-to)1069-1081
Number of pages13
JournalMolecular Simulation
Issue number14-15
StatePublished - 2019


  • Metal-organic frameworks
  • hydrogen storage
  • machine learning
  • nanoporous materials

ASJC Scopus subject areas

  • General Chemistry
  • Information Systems
  • Modeling and Simulation
  • General Chemical Engineering
  • General Materials Science
  • Condensed Matter Physics


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