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Adsorption and Co‐Adsorption of <scp>CO</scp> and <scp> H 2 O </scp> on <scp> Ce 2 O 4 </scp> and <scp> CeMO 4 </scp> (M = Ti and Sn) Nano

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Quantum Chemistry Quantum Foundations

Adsorption and Co‐Adsorption of <scp>CO</scp> and <scp> H 2 O </scp> on <scp> Ce 2 O 4 </scp> and <scp> CeMO 4 </scp> M = Ti and Sn Nano

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Authors: Partha Pratim Churi, Gaurisankar Phukan, Shilpa Neog, Priyanka Dutta, Nand Kishor Gour, Ramesh Chandra Deka

Year

2026

Paper ID

77695

Status

Peer-reviewed

Abstract Read

~2 min

Abstract Words

125

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Abstract

ABSTRACT The B3LYP‐D3/def2‐TZVPP level of theoretical study is performed to examine the stability of pure Ce 2 O 4 and CeMO 4 M = Ti and Sn clusters. Adsorption and Co‐adsorption of CO and H 2 O are also carried out on pure and doped clusters. Additionally, global and local reactivity descriptors, as well as natural bonding orbital (NBO) analysis, are employed to gain insights into the adsorption characteristics of CO and H 2 O molecules on all the clusters. To understand how bond lengths of clusters and adsorbates change with the quality of charge transfer, we utilize stabilization energy ( E (2) ) calculations in our charge transfer analysis. This approach would be considered as a foundational step for future research into the water‐gas shift reaction (WGSR).

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ABSTRACT The B3LYP‐D3/def2‐TZVPP level of theoretical study is performed to examine the stability of pure Ce 2 O 4 and CeMO 4 M = Ti and Sn clusters.

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References & Citation Signals

[1] DOI https://doi.org/10.1002/qua.70282 [2] Publisher https://doi.org/10.1002/qua.70282

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