Inherent strain and kinetic coupling determine the kinetics of ammonia synthesis over Ru nanoparticles.

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Tác giả: Henrik Grönbeck, Anders Hellman, Yuqi Yang

Ngôn ngữ: eng

Ký hiệu phân loại: 133.594 Types or schools of astrology originating in or associated with a

Thông tin xuất bản: England : Nature communications , 2025

Mô tả vật lý:

Bộ sưu tập: NCBI

ID: 55763

The large-scale ammonia synthesis using the Haber-Bosch process is crucial in modern society and the reaction is known to be facile over Ru-based catalysts. Herein, first-principles kinetic Monte Carlo (kMC) simulations are utilized to explore the reaction kinetics on Ru nanoparticles (NPs), extending the current knowledge that is mainly based on calculations of single crystal surfaces. It is only by accounting for the effects of kinetic couplings between different sites and inherent strain in the NPs that experimental turnover frequencies (TOFs) can be reproduced. The enhanced activity of inherently strained NPs is attributed to the co-existence of sites with both tensile and compressive strain, which simultaneously promotes N
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