Photoelectron spectroscopy and density functional theory studies of N-rich energetic materials

2016 ◽  
Vol 145 (16) ◽  
pp. 164302 ◽  
Author(s):  
Zhen Zeng ◽  
Elliot R. Bernstein
Keyword(s):  
Density Functional Theory ◽  
Photoelectron Spectroscopy ◽  
Energetic Materials ◽  
Density Functional ◽  
Functional Theory

Photoelectron spectroscopy and density functional theory studies on the uridine homodimer radical anions

2012 ◽  
Vol 137 (20) ◽  
pp. 205101 ◽  
Author(s):  
Yeon Jae Ko ◽  
Piotr Storoniak ◽  
Haopeng Wang ◽  
Kit H. Bowen ◽  
Janusz Rak
Keyword(s):  
Density Functional Theory ◽  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
Radical Anions ◽  
Functional Theory

scholarly journals Covalent Functionalization of Nickel Phosphide Nanocrystals with Aryl-Diazonium Salts

2021 ◽  
Author(s):  
Ian Murphy ◽  
Peter Rice ◽  
Madison Monahan ◽  
Leo Zasada ◽  
Elisa Miller ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
Binding Energies ◽  
Diazonium Salts ◽  
Surface Functional Group ◽  
Covalent Functionalization ◽  
Substitution Pattern ◽  
Core Electron ◽  
Functional Theory

Covalent functionalization of Ni2P nanocrystals was demonstrated using aryl-diazonium salts. Spontaneous adsorption of aryl functional groups was observed, with surface coverages ranging from 20-96% depending on the native reactivity of the salt as determined by the aryl substitution pattern. Increased coverage was possible for low reactivity species using a sacrificial reductant. Functionalization was confirmed using thermogravimetric analysis, FTIR and X-ray photoelectron spectroscopy. The structure and energetics of this nanocrystal electrocatalyst system, as a function of ligand coverage, was explored with density functional theory calculations. The Hammett parameter of the surface functional group was found to linearly correlate with the change in Ni and P core-electron binding energies and the nanocrystal’s experimentally and computationally determined work-function. The electrocatalytic activity and stability of the functionalized nanocrystals for hydrogen evolution were also improved when compared to the unfunctionalized material, but a simple trend based on electrostatics was not evident. We used density functional theory to understand this discrepancy and found that H adsorption energies on the covalently functionalized Ni2P also do not follow the electrostatic trend and are predictive descriptors of the experimental results.

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