Investigation into Adsorption Mechanism of Ethanolamine on Ni(111)and Cu(111)Surfaces Using the First Principles<br />

doi:10.7652/xjtuxb202006022

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Investigation into Adsorption Mechanism of Ethanolamine on Ni(111)and Cu(111)Surfaces Using the First Principles

更新时间：2025-07-09

- Investigation into Adsorption Mechanism of Ethanolamine on Ni(111)and Cu(111)Surfaces Using the First Principles
- Vol. 54, Issue 6, Pages: 168-175(2020)
- 作者机构：
  
  西安交通大学化学工程与技术学院,西安,710049
- 作者简介：
- 基金信息：
- DOI：10.7652/xjtuxb202006022
  CLC： TQ426
- Online First：10 June 2020，
  
  Published：2020
- 稿件说明：
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Investigation into Adsorption Mechanism of Ethanolamine on Ni(111)and Cu(111)Surfaces Using the First Principles
[J]. 2020, 54(6): 168-175. DOI: 10.7652/xjtuxb202006022.
DOI：

Investigation into Adsorption Mechanism of Ethanolamine on Ni(111)and Cu(111)Surfaces Using the First Principles
[J]. 2020, 54(6): 168-175. DOI: 10.7652/xjtuxb202006022. DOI：

摘要

为了探究乙醇胺催化脱氢法中乙醇胺与催化剂之间的作用机理

依据密度泛函理论(DFT)

研究了乙醇胺在Ni(111)和Cu(111)表面上各高对称位的吸附机制

优化了乙醇胺在吸附位点Top、Bridge、Hcp和Fcc的吸附结构

并对最稳定吸附构型的吸附能、电荷转移和态密度进行了对比分析。结果表明:乙醇胺以氨基上的氮原子接近Ni(111)和Cu(111)表面Top位时的吸附能最小

分别为-1.31 eV和-1.04 eV

此时乙醇胺向金属表面的电荷转移量分别为0.08e和0.06e(e为1个电子的电荷量)

且吸附后分子内部键长基本不变

说明乙醇胺在Ni(111)和Cu(111)表面的吸附均属于物理吸附

电子态密度分析的结果与当前结果一致; 乙醇胺与金属Ni之间的相互作用更强。这些结果为深入了解乙醇胺在Ni(111)和Cu(111)表面的反应机理提供了理论基础。

Abstract

To explore the mechanism of the interaction between ethanolamine and catalyst in the catalytic dehydrogenation of ethanolamine

the adsorption of ethanolamine on Ni(111)and Cu(111)surfaces with high symmetry sites is investigated by using density functional theory(DFT). The adsorption structure of ethanolamine is optimi-ed at the Top

Bridge

Hcp and Fcc sites

and the adsorption energy

charge transfer and state density of the most stable adsorption configuration are analy-ed comparatively. The results show that the adsorption energy of ethanolamine gets the smallest as the nitrogen atom of the amino group approaching the surface Top site of Ni(111)and Cu(111)

and is determined as -1.31 eV and -1.04 eV respectively. At this point

the charge transfer amount of ethanolamine to the metal surface is determined as 0.08e and 0.06e respectively. The internal bond length of ethanolamine is basically unchanged after adsorption

which indicates that the adsorption of ethanolamine on the surfa

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references

MCWILLIAMS L E, VALLEY N A, VINCENT N M, et al. NO dissociation on Cu(111)and Cu 2O(111)surfaces: a density functional theory based study [J]. Journal of Physics: B, 2012, 24(17): 175005.

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