Uncovering novel liquid organic hydrogen carriers: a systematic exploration of chemical compound space using cheminformatics and quantum chemical methods-Reference-Cited by-同舟云学术

Uncovering novel liquid organic hydrogen carriers: a systematic exploration of chemical compound space using cheminformatics and quantum chemical methods

Published:2023 Issue:6 Volume:2 Page:1813-1830
ISSN:2635-098X
Container-title:Digital Discovery
language:en
Short-container-title:Digital Discovery

Author:

Harb Hassan¹^ORCID,Elliott Sarah N.²^ORCID,Ward Logan³^ORCID,Foster Ian T.³,Klippenstein Stephen J.²^ORCID,Curtiss Larry A.¹^ORCID,Assary Rajeev Surendran¹^ORCID

Affiliation:

1. Materials Science Division, Argonne National Laboratory, Lemont, IL 60439, USA

2. Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, IL 60439, USA

3. Data Sciences and Learning Division, Argonne National Laboratory, Lemont, IL 60439, USA

Abstract

We present a comprehensive, in silico-based discovery approach to identifying novel liquid organic hydrogen carrier (LOHC) candidates using cheminformatics methods and quantum chemical calculations.

Funder

Gaussian

Argonne National Laboratory

U.S. Department of Energy

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2023/DD/D3DD00123G

Reference109 articles.

1. Glasgow Climate Pact , https://unfccc.int/process-and-meetings/the-paris-agreement/the-glasgow-climate-pact-key-outcomes-from-cop26 , accessed 7 November 2022

2. Roadmap , 2050 , https://www.roadmap2050.eu/ , accessed 7 November 2022

3. The Prospect of Hydrogen Storage Using Liquid Organic Hydrogen Carriers

4. A Review of Catalysts for Methylcyclohexane Dehydrogenation

5. Toward a Hydrogen Economy: Development of Heterogeneous Catalysts for Chemical Hydrogen Storage and Release Reactions