Quantum chemical modeling of hydrogen binding in metal–organic frameworks: validation, insight, predictions and challenges

Chakraborty, Romit; Talbot, Justin J.; Shen, Hengyuan; Yabuuchi, Yuto; Carsch, Kurtis M.; Jiang, Henry Z. H.; Furukawa, Hiroyasu; Long, Jeffrey R.; Head-Gordon, Martin

doi:10.1039/D3CP05540J

Title: Quantum chemical modeling of hydrogen binding in metal–organic frameworks: validation, insight, predictions and challenges

Journal Article · 21 February 2024 · Physical Chemistry Chemical Physics. PCCP

DOI: https://doi.org/10.1039/D3CP05540J · OSTI ID:2290409

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^[2]; Shen, Hengyuan ^[2];

^[1]; Carsch, Kurtis M. ^[2]; Jiang, Henry Z. H. ^[2];

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Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA, Department of Chemistry, University of California, Berkeley, CA 94720, USA
Department of Chemistry, University of California, Berkeley, CA 94720, USA
Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA, Department of Chemistry, University of California, Berkeley, CA 94720, USA, Department of Chemical and Biomedical Engineering, University of California, Berkeley, CA 94720, USA
Department of Chemistry, University of California, Berkeley, CA 94720, USA, Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA

A detailed chemical understanding of H ₂ interactions with binding sites in the nanoporous crystalline structure of metal–organic frameworks (MOFs) can lay a sound basis for the design of new sorbent materials.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: NONE; AC02-05CH11231

OSTI ID:: 2290409

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 8 Vol. 26; ISSN 1463-9076; ISSN PPCPFQ

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

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Some observations on the performance of the most recent exchange-correlation functionals for the large and chemically diverse GMTKN55 benchmark Santra, Golokesh; Martin, Jan M. L. PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2019 (ICCMSE-2019) https://doi.org/10.1063/1.5137915	conference	January 2019
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