Ab initio investigation of the atomistic descriptors in the activation of small molecules on 3d transition-metal 13-atom clusters: The example of H2, CO, H2O, and CO2-Reference-Cited by-同舟云学术

Ab initio investigation of the atomistic descriptors in the activation of small molecules on 3d transition-metal 13-atom clusters: The example of H2, CO, H2O, and CO2

Published:2019-12-07 Issue:21 Volume:151 Page:214301
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Ocampo-Restrepo Vivianne K.¹^ORCID,Zibordi-Besse Larissa¹^ORCID,Da Silva Juarez L. F.¹^ORCID

Affiliation:

1. São Carlos Institute of Chemistry, University of São Paulo, P.O. Box 780, 13560−970 São Carlos, SP, Brazil

Funder

Fundação de Amparo à Pesquisa do Estado de São Paulo

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.5125769

Reference56 articles.

1. Irreversible climate change due to carbon dioxide emissions

2. Persistence of climate changes due to a range of greenhouse gases

3. A review of the catalytic hydrogenation of carbon dioxide into value-added hydrocarbons

4. Catalytic reduction of CO2 by H2 for synthesis of CO, methanol and hydrocarbons: challenges and opportunities

5. Density Functional Theory Study for Catalytic Activation and Dissociation of CO2 on Bimetallic Alloy Surfaces

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