DFT study on Al-integrated nitrogen-doped C60-fullerene for nitrous oxide reduction and carbon monoxide oxidation

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics Pub Date : 2025-03-17 DOI:10.1016/j.chemphys.2025.112707

Bita Farhadi , Muhammad Junaid , Muhammad Iqbal , Jingjing Zhang , Shokoufeh Mizani

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Abstract

This study employs spin-polarized density functional theory (DFT) calculations to investigate the catalytic potential of aluminum-coordinated nitrogen-doped fullerene (Al@C₅₆N₃) for the reduction of nitrous oxide (N₂O) and the oxidation of carbon monoxide (CO). The results indicate that the aluminum atom is stably embedded within the nitrogen-doped C₅₆N₃ structure, evidenced by significant negative adsorption energy of −8.05 eV. During the reduction process, N₂O decomposes into nitrogen (N₂) and an adsorbed oxygen atom (O₂) on the Al@C₅₆N₃ surface. This oxygen atom then reacts with CO, forming carbon dioxide (CO₂) with an energy barrier of 0.45 eV. Additionally, the presence of O₂ molecules enhances the reduction of N₂O and oxidation of CO, underscoring the efficiency of Al@C₅₆N₃ as a catalyst for reducing N₂O and CO pollution.

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来源期刊

Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

4.30%

发文量

278

审稿时长

39 days

期刊介绍： Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.