A Density Functional Theory Study of NH3 and NO Adsorption on the β-MnO2 (110) Surface

IF 2.1 4区化学 Q3 CHEMISTRY, PHYSICAL

Progress in Reaction Kinetics and Mechanism Pub Date : 2018-10-01 DOI:10.3184/146867818X15233705894428

Hao Meng, Xuanwei Wu, Chao Ci, Qian Zhang, Zhe Li

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引用次数: 6

Abstract

The adsorption of NH3 and NO on the β-MnO2 (1 1 0) surface has been investigated by density functional theory using periodic models. The energetically favourable sites of adsorption of the gases on the β-MnO2 surface are 4-fold coordinate Mn (Mn4-top) and 5-fold coordinate Mn (Mn5-top). The relative adsorption energies (Eads) of these gases on the Mn4-top site and Mn5-top site are in the orders NH3 (Eads = −1.02 eV) > NO (Eads = −0.96 eV) and NH3 (Eads = −0.63 eV) > NO (Eads = −0.49 eV). The N-H and N–O bond lengths, Mulliken charges and the densities of states of the NH3 and NO molecules are discussed after adsorption. The calculated results indicate that the coordination number of surface Mn ions has a significant influence on the adsorption capacity. Furthermore, the analysis of the results of the density of states determinations shows that when NH3 and NO are adsorbed with the NH3-Mn and NO-Mn configurations, the bonding mechanism is mainly from the interaction between the NH3 or NO molecule and the Mn d orbital, which is the major reason for the strong chemical adsorption of NH3 and NO.

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β-MnO2(110)表面NH3和NO吸附的密度泛函理论研究

利用密度泛函理论和周期模型研究了NH3和NO在β-MnO2(110)表面的吸附。气体在β-MnO2表面的有利吸附位置为4倍坐标Mn (Mn4-top)和5倍坐标Mn (Mn5-top)。这些气体在mn4 -顶部和mn5 -顶部的相对吸附能(Eads)分别为NH3 (Eads = - 1.02 eV) > NO (Eads = - 0.96 eV)和NH3 (Eads = - 0.63 eV) > NO (Eads = - 0.49 eV)。讨论了吸附后NH3和NO分子的N-H和N-O键长、Mulliken电荷和态密度。计算结果表明，表面锰离子的配位数对吸附能力有显著影响。此外，对态密度测定结果的分析表明，当NH3和NO以NH3-Mn和NO-Mn两种构型吸附时，成键机制主要来自NH3或NO分子与Mn d轨道的相互作用，这是NH3和NO具有强化学吸附的主要原因。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Progress in Reaction Kinetics and Mechanism 化学-物理化学

CiteScore

2.10

自引率

0.00%

发文量

审稿时长

2.3 months

期刊介绍： The journal covers the fields of kinetics and mechanisms of chemical processes in the gas phase and solution of both simple and complex systems.