Theoretical understanding and prediction of metal-doped CeO

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Tác giả: Min Gao, Wongsathorn Kaewraung, Yongjie Shen

Ngôn ngữ: eng

Ký hiệu phân loại:

Thông tin xuất bản: England : Physical chemistry chemical physics : PCCP , 2025

Mô tả vật lý:

Bộ sưu tập: NCBI

ID: 692428

Ammonia plays a critical role in energy and environmental catalysis, particularly in ammonia dissociation reactions. Understanding the adsorption and dissociation of ammonia-related species on catalysts is essential for the development of new chemical reactions and high-performance catalysts. However, establishing the relationship between catalyst properties and the adsorption of dissociated species remains challenging, particularly for metal oxide catalysts. This study employs density functional theory calculations to investigate the adsorption properties of ammonia and dissociated intermediate species on metal-doped CeO
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