Theoretical investigation of structural stability and electronic properties of hydrogenated silicon nanocrystals: Size, shape, and surface reconstruction

2012 ◽  
Vol 86 (8) ◽  
Author(s):  
Hongdo Lu ◽  
Yu-Jun Zhao ◽  
Xiao-Bao Yang ◽  
Hu Xu
Keyword(s):  
Electronic Properties ◽  
Structural Stability ◽  
Surface Reconstruction ◽  
Theoretical Investigation ◽  
Silicon Nanocrystals ◽  
Hydrogenated Silicon

Germanene: a new electronic gas sensing material

RSC Advances ◽  
2016 ◽  
Vol 6 (104) ◽  
pp. 102264-102271 ◽  
Author(s):  
Sanjeev K. Gupta ◽  
Deobrat Singh ◽  
Kaptansinh Rajput ◽  
Yogesh Sonvane
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Electronic Properties ◽  
Structural Stability ◽  
Density Functional ◽  
Gas Sensing ◽  
Functional Theory ◽  
Adsorption Characteristics ◽  
Sensing Material ◽  
Gas Molecules

The structural stability and electronic properties of the adsorption characteristics of several toxic gas molecules (NH3, SO2 and NO2) on a germanene monolayer were investigated using density functional theory (DFT) based on an ab initio method.

scholarly journals Kinetics of Hydrogen Generation from Oxidation of Hydrogenated Silicon Nanocrystals in Aqueous Solutions

Nanomaterials ◽  
2020 ◽  
Vol 10 (7) ◽  
pp. 1413 ◽  
Author(s):  
Gauhar Mussabek ◽  
Sergei A. Alekseev ◽  
Anton I. Manilov ◽  
Sergii Tutashkonko ◽  
Tetyana Nychyporuk ◽  
...  
Keyword(s):  
Silicon Nanocrystals ◽  
Silicon Nanoparticles ◽  
Hydrogen Generation ◽  
Hydrogen Release ◽  
Water Molecules ◽  
Hydrogen Energy ◽  
Hydrogenated Silicon ◽  
Energy Applications ◽  
Kinetics Of ◽  
Silicon Nanopowders

Hydrogen generation rate is one of the most important parameters which must be considered for the development of engineering solutions in the field of hydrogen energy applications. In this paper, the kinetics of hydrogen generation from oxidation of hydrogenated porous silicon nanopowders in water are analyzed in detail. The splitting of the Si-H bonds of the nanopowders and water molecules during the oxidation reaction results in powerful hydrogen generation. The described technology is shown to be perfectly tunable and allows us to manage the kinetics by: (i) varying size distribution and porosity of silicon nanoparticles; (ii) chemical composition of oxidizing solutions; (iii) ambient temperature. In particular, hydrogen release below 0 °C is one of the significant advantages of such a technological way of performing hydrogen generation.

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