NO Adsorption on MoSxClusters:  A Density Functional Theory Study

2006 ◽  
Vol 110 (42) ◽  
pp. 21060-21068 ◽  
Author(s):  
Xiao-Dong Wen ◽  
Yong-Wang Li ◽  
Jianguo Wang ◽  
Haijun Jiao
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
No Adsorption ◽  
Functional Theory

scholarly journals Adsorption properties of NO molecules on the hexagonal LaCoO3 (0 0 1) surface: a density functional theory study

RSC Advances ◽  
2017 ◽  
Vol 7 (55) ◽  
pp. 34714-34721 ◽  
Author(s):  
Zhijie Liu ◽  
Yanxin Wang ◽  
Hongwei Gao
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Adsorption Properties ◽  
Density Functional Theory Study ◽  
No Adsorption ◽  
Functional Theory ◽  
Adsorption Sites

Six types of adsorption configurations, together with two different adsorption sites for NO adsorption on LaCoO3, were investigated via density functional theory.

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

2018 ◽  
Vol 43 (3-4) ◽  
pp. 219-228 ◽  
Author(s):  
Hao Meng ◽  
Xu Wu ◽  
Chao Ci ◽  
Qian Zhang ◽  
Zhe Li
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Bonding Mechanism ◽  
Density Functional Theory Study ◽  
No Adsorption ◽  
Functional Theory ◽  
Densities Of States ◽  
Periodic Models ◽  
Adsorption Energies ◽  
Relative Adsorption

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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