Quantum chemical modeling of hydrogen binding in metal–organic frameworks: validation, insight, predictions and challenges-Reference-Cited by-同舟云学术

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

Published:2024 Issue:8 Volume:26 Page:6490-6511
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Chakraborty Romit¹²^ORCID,Talbot Justin J.²^ORCID,Shen Hengyuan²,Yabuuchi Yuto¹²^ORCID,Carsch Kurtis M.²,Jiang Henry Z. H.²,Furukawa Hiroyasu¹²^ORCID,Long Jeffrey R.¹²³^ORCID,Head-Gordon Martin²⁴^ORCID

Affiliation:

1. Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA

2. Department of Chemistry, University of California, Berkeley, CA 94720, USA

3. Department of Chemical and Biomedical Engineering, University of California, Berkeley, CA 94720, USA

4. Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA

Abstract

A detailed chemical understanding of H2 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.

Funder

Division of Chemistry

Basic Energy Sciences

Office of Energy Efficiency and Renewable Energy

Arnold and Mabel Beckman Foundation

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D3CP05540J

Reference148 articles.

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