Computational modeling predicts the stability of both Pd+ and Pd2+ ion-exchanged into H-CHA-Reference-Cited by-同舟云学术

Computational modeling predicts the stability of both Pd+ and Pd2+ ion-exchanged into H-CHA

Published:2021 Issue:4 Volume:9 Page:2161-2174
ISSN:2050-7488
Container-title:Journal of Materials Chemistry A
language:en
Short-container-title:J. Mater. Chem. A

Author:

Van der Mynsbrugge Jeroen¹²³⁴^ORCID,Head-Gordon Martin⁵²³⁴^ORCID,Bell Alexis T.¹²³⁴^ORCID

Affiliation:

1. Department of Chemical and Biomolecular Engineering

2. University of California

3. Berkeley

4. USA

5. Department of Chemistry

Abstract

Quantum chemical simulations show that the Al configuration determines whether Pd⁺ or Pd²⁺ is thermodynamically most favorable in Pd/H-CHA.

Funder

National Institutes of Health

U.S. Department of Energy

Publisher

Royal Society of Chemistry (RSC)

Subject

General Materials Science,Renewable Energy, Sustainability and the Environment,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2021/TA/D0TA11254B

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