Theoretical insights into adsorption of CO with noble metal single atoms on flat and stepped MgO surfaces

Hybrid Advances Pub Date : 2025-02-11 DOI:10.1016/j.hybadv.2025.100409

Xiaoyi Meng , Haixiong Shi , Zhibin Lu

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Abstract

The adsorption properties of carbon monoxide (CO) on noble metal single atoms (Ir, Ru, Pt, Pd, Rh) supported by magnesium oxide (MgO) surfaces with varying morphologies were investigated using density functional theory (DFT) calculations. This work examines CO adsorption on both flat and stepped MgO surfaces unveils the significant impact of support morphology on adsorption characteristics. The study delves into the enhanced adsorption energies and the altered interaction dynamics observed on stepped surfaces as opposed to flat ones, highlighting the influence of surface topology. Insights gained from the Integrated Crystal Orbital Hamilton Population (ICOHP), orbital interactions, and energy decomposition methods underscore the fundamental nature of adsorption actions, showing how surface structure affects adsorption efficiency. These findings not only enrich the understanding of metal-atom-mediated CO adsorption mechanisms but also suggest the potential to design more effective catalytic systems by exploiting surface morphology for environmental and energy applications.

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Hybrid Advances

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