Native and hydrogen-containing point defects inMg3N2: A density functional theory study

2010 ◽  
Vol 81 (22) ◽  
Author(s):  
Björn Lange ◽  
Christoph Freysoldt ◽  
Jörg Neugebauer
Keyword(s):  
Density Functional Theory ◽  
Point Defects ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

Effect of point defects on acetylene hydrogenation reaction over Ni(111) surface: a density functional theory study

2021 ◽  
Author(s):  
Pan Yin ◽  
Yao Jie ◽  
Xiao-Jie Zhao ◽  
Yu-Liang Feng ◽  
Tao Sun ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Point Defects ◽  
Density Functional ◽  
Hydrogenation Reaction ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Acetylene Hydrogenation

Density functional theory (DFT) calculations are carried out to investigate the effect of point defects on acetylene hydrogenation reaction over Ni(111) surface with three different defect concentrations (DC = 0.0500, 0.0625, and 0.0833), compared with the perfect Ni(111) surface.

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