Density functional theory methods applied to homogeneous and heterogeneous catalysis: a short review and a practical user guide-Reference-Cited by-同舟云学术

Density functional theory methods applied to homogeneous and heterogeneous catalysis: a short review and a practical user guide

Published:2024 Issue:10 Volume:26 Page:7950-7970
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Butera Valeria¹²

Affiliation:

1. CEITEC – Central European Institute of Technology Central European Institute of Technology, Brno University of Technology, Purkyňova 123, Brno 612 00, Czech Republic

2. Department of Science and Biological Chemical and Pharmaceutical Technologies, University of Palermo, Palermo 90128, Italy

Abstract

A rational and practical guide for the application of DFT methods in the wide field of catalysis.

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D4CP00266K

Reference196 articles.

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3. Computationally Probing the Performance of Hybrid, Heterogeneous, and Homogeneous Iridium-Based Catalysts for Water Oxidation

4. Elucidation of single atom catalysts for energy and sustainable chemical production: Synthesis, characterization and frontier science

5. The Power of Single-Atom Catalysis

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