Theory-guided development of homogeneous catalysts for the reduction of CO<sub>2</sub>to formate, formaldehyde, and methanol derivatives-Reference-Cited by-同舟云学术

Theory-guided development of homogeneous catalysts for the reduction of CO₂to formate, formaldehyde, and methanol derivatives

Published:2023 Issue:11 Volume:14 Page:2799-2807
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Cramer Hanna H.¹^ORCID,Das Shubhajit²^ORCID,Wodrich Matthew D.²³^ORCID,Corminboeuf Clémence²³⁴^ORCID,Werlé Christophe¹⁵^ORCID,Leitner Walter¹⁶^ORCID

Affiliation:

1. Max Planck Institute for Chemical Energy Conversion, Stiftstr. 34–36, 45470 Mülheim an der Ruhr, Germany

2. Laboratory for Computational Molecular Design Institute of Chemical Sciences and Engineering, École Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland

3. National Centre for Competence in Research – Catalysis (NCCR-Catalysis), École Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland

4. National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland

5. Ruhr University Bochum, Universitätsstr. 150, 44801 Bochum, Germany

6. Institut für Technische und Makromolekulare Chemie (ITMC), RWTH Aachen University, Worringer Weg 2, 52074 Aachen, Germany

Abstract

Computational volcano plots are used to predict selectivity in the context of (first-row) transition metal-catalyzed CO2reduction. The expected trends were tested experimentally and allowed for systematic improvement of the catalyst.

Funder

Max-Planck-Gesellschaft

Studienstiftung des Deutschen Volkes

Deutsche Forschungsgemeinschaft

Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung

École Polytechnique Fédérale de Lausanne

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2023/SC/D2SC06793E