Structure and Stability of (CeO2)n0,±1 (n=1-3) Clusters towards the Adsorption and Co-adsorption of CO and H2O from DFT Study

Partha Pratim Churi; Nishant Biswakarma; Dikshita Dowerah; Shilpa Neog; Plaban Jyoti Sarma; Nand Kishor Gour; Ramesh Chandra Deka

Chemical Physics Impact (Jun 2023)

Structure and Stability of (CeO2)n0,±1 (n=1-3) Clusters towards the Adsorption and Co-adsorption of CO and H2O from DFT Study

Partha Pratim Churi,
Nishant Biswakarma,
Dikshita Dowerah,
Shilpa Neog,
Plaban Jyoti Sarma,
Nand Kishor Gour,
Ramesh Chandra Deka

Affiliations

Partha Pratim Churi: Catalysis and Molecular Modelling Lab, Department of Chemical Sciences, Tezpur University, Tezpur, Assam 784028, India; Department of Chemistry, Dergaon Kamal Dowerah College, Assam 785614, India
Nishant Biswakarma: Catalysis and Molecular Modelling Lab, Department of Chemical Sciences, Tezpur University, Tezpur, Assam 784028, India
Dikshita Dowerah: Catalysis and Molecular Modelling Lab, Department of Chemical Sciences, Tezpur University, Tezpur, Assam 784028, India
Shilpa Neog: Catalysis and Molecular Modelling Lab, Department of Chemical Sciences, Tezpur University, Tezpur, Assam 784028, India
Plaban Jyoti Sarma: Department of Chemistry, Gargaon College, Sivasagar, Assam 785686, India
Nand Kishor Gour: Catalysis and Molecular Modelling Lab, Department of Chemical Sciences, Tezpur University, Tezpur, Assam 784028, India; To whom correspondence should be addressed.
Ramesh Chandra Deka: Catalysis and Molecular Modelling Lab, Department of Chemical Sciences, Tezpur University, Tezpur, Assam 784028, India; To whom correspondence should be addressed.

Journal volume & issue: Vol. 6
p. 100125

Abstract

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Stability of (CeO2)n0,±1(n=1-3) clusters and adsorption of CO and H2O as well as co-adsorption of CO/H2O species on the same clusters are studied using M06L/def2TZVPP level of theory. We have considered this study as this fundamental investigation may be a stepping stone for future investigation of water gas shift reaction (WGSR). Global/local reactivity descriptors and natural bonding orbital (NBO) analysis are also reported for all the clusters for understanding the nature of adsorption of CO and H2O molecules. From theoretical analysis, we have explored all the possible outcomes for CO/H2O adsorption and co-adsorption on (CeO2)n0,±1 (n=1-3) clusters.

Published in Chemical Physics Impact

ISSN: 2667-0224 (Online)
Publisher: Elsevier
Country of publisher: Netherlands
LCC subjects: Science: Physics; Science: Chemistry
Website: https://www.journals.elsevier.com/chemical-physics-impact/

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