Work

Adsorption and Co‐Adsorption of CO and H 2 O on Ce 2 O 4 and CeMO 4 (M = Ti and Sn) Nanoclusters: A DFT ‐Based Perspective

Year: 2026

Type: article

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).

Source: International Journal of Quantum Chemistry

DOI: 10.1002/qua.70282

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

Institution: Tezpur University

Language: English

Topic: Catalytic Processes in Materials Science

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

SDG: Clean water and sanitation

Open Access status: bronze

Funders: Council of Scientific and Industrial Research, India, Tezpur University