Ozone Decomposition on Surfaces of Metal Doped Nanocages (V2-Si48, V2-C48 and V2-B24P24) as Effective Catalysts

IF 2.8 3区材料科学 Q3 CHEMISTRY, PHYSICAL

Silicon Pub Date : 2025-02-01 DOI:10.1007/s12633-025-03226-6

Zahraa Sabah Ghnim, Ayat Hussein Adhab, Vicky Jain, Anjan Kumar, Roopashree R, Mukesh Kumari, Aditya Kashyap, R. S. K. Sharma, Morug Salih Mahdi, Aseel Salah Mansoor, Usama Kadem Radi, Nasr Saadoun Abd

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引用次数: 0

Abstract

The capacities of V₂-Si₄₈, V₂-C₄₈ and V₂-B₂₄P₂₄ nanocages are examined to propose the acceptable catalysts for decomposition of O₃ molecule. The Vanadium atoms are active sites of V₂-Si₄₈, V₂-C₄₈ and V₂-B₂₄P₂₄ nanocages to adsorb the species of decomposition of O₃ molecule. The ∆E_adoption and ∆E_formation of V₂-Si₄₈, V₂-C₄₈ and V₂-B₂₄P₂₄ nanocages are more negative than ∆E_adoption and ∆E_formation of Ni-C₇₂, Fe-Si₇₆, Fe-C₇₆, Sc-C₈₂ and Sc-Si₈₂ in previous works. The ∆G_reaction values of all reaction steps via ER mechanism are negative values and the V₂-Si₄₈, V₂-C₄₈ and V₂-B₂₄P₂₄ nanocages can be preferred the ER mechanism over LH pathway for decomposition of O₃ from thermodynamic viewpoint. The ∆E_adoption and ∆E_formation values of V₂-Si₄₈, V₂-C₄₈ and V₂-B₂₄P₂₄ nanocages are more negative than ∆E_adoption and ∆E_formation of Ni-C₇₂, Fe-Si₇₆, Fe-C₇₆, Sc-C₈₂ and Sc-Si₈₂ in previous works. The V₂-B₂₄P₂₄ has higher catalytic activity than V₂-Si₄₈ and V₂-C₄₈ for decomposition of O₃ molecule. The V₂-B₂₄P₂₄ via ER mechanism has more negative ∆G_reaction and lower E_activation values than V₂-Si₄₈ and V₂-C₄₈. The V₂-B₂₄P₂₄ is proposed to catalyze the decomposition of O₃ molecule by using of the ER pathway.

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作为有效催化剂的掺金属纳米笼（V2-Si48、V2-C48 和 V2-B24P24）表面的臭氧分解作用

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来源期刊

Silicon CHEMISTRY, PHYSICAL-MATERIALS SCIENCE, MULTIDISCIPLINARY

CiteScore

5.90

自引率

20.60%

发文量

685

审稿时长

>12 weeks

期刊介绍： The journal Silicon is intended to serve all those involved in studying the role of silicon as an enabling element in materials science. There are no restrictions on disciplinary boundaries provided the focus is on silicon-based materials or adds significantly to the understanding of such materials. Accordingly, such contributions are welcome in the areas of inorganic and organic chemistry, physics, biology, engineering, nanoscience, environmental science, electronics and optoelectronics, and modeling and theory. Relevant silicon-based materials include, but are not limited to, semiconductors, polymers, composites, ceramics, glasses, coatings, resins, composites, small molecules, and thin films.