封面专题：在铜变化的茶钒石上进行低温 NH3-SCR 的动力学蒙特卡罗模拟（ChemPhysChem 18/2024）

IF 2.3 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemphyschem Pub Date : 2024-09-16 DOI:10.1002/cphc.202481802

Yingxin Feng, Henrik Grönbeck

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引用次数: 0

摘要

铜交换霞石（Cu-CHA）是一种广泛用于氨辅助选择性催化还原氮氧化物（NH3-SCR）的沸石材料。在低温条件下，Cu+ 离子被 NH3 溶解，形成可移动的 [Cu(NH3)2]+ 复合物。反应需要两个[Cu(NH3)2]+ 复合物在一个 CHA 笼中才能进行。这项工作介绍了一种基于第一原理的蒙特卡洛动力学方法，以探索材料的详细特性如何影响 Cu-CHA 上 NH3-SCR 的反应动力学。更多信息请参见 Y. Feng 和 H. Grönbeck 的研究文章（DOI: 10.1002/cphc.202400558）。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Cover Feature: Kinetic Monte Carlo Simulations of Low-Temperature NH3-SCR over Cu-Exchanged Chabazite (ChemPhysChem 18/2024)

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Cover Feature: Kinetic Monte Carlo Simulations of Low-Temperature NH3-SCR over Cu-Exchanged Chabazite (ChemPhysChem 18/2024)

Cu-exchanged chabazite (Cu-CHA) is a widely used zeolite material for ammonia-assisted selective catalytic reduction of nitrogen oxides (NH₃-SCR). At low temperatures, the Cu⁺ ions are solvated by NH₃ forming mobile [Cu(NH₃)₂]⁺ complexes. The reaction requires two [Cu(NH₃)₂]⁺ complexes in one CHA cage to proceed. This work describes a first-principles-based kinetic Monte Carlo approach to explore how detailed materials properties affect the reaction kinetics of NH₃-SCR over Cu-CHA. More information can be found in the Research Article by Y. Feng and H. Grönbeck (DOI: 10.1002/cphc.202400558).

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来源期刊

Chemphyschem 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

3.40%

发文量

425

审稿时长

1.1 months

期刊介绍： ChemPhysChem is one of the leading chemistry/physics interdisciplinary journals (ISI Impact Factor 2018: 3.077) for physical chemistry and chemical physics. It is published on behalf of Chemistry Europe, an association of 16 European chemical societies. ChemPhysChem is an international source for important primary and critical secondary information across the whole field of physical chemistry and chemical physics. It integrates this wide and flourishing field ranging from Solid State and Soft-Matter Research, Electro- and Photochemistry, Femtochemistry and Nanotechnology, Complex Systems, Single-Molecule Research, Clusters and Colloids, Catalysis and Surface Science, Biophysics and Physical Biochemistry, Atmospheric and Environmental Chemistry, and many more topics. ChemPhysChem is peer-reviewed.