Density Functional Theory Modeling of Photo-electrochemical Reactions on Semiconductors: H2 Evolution on 3C-SiC

2020 ◽  
Vol 124 (49) ◽  
pp. 26625-26639
Author(s):  
Manav Bhati ◽  
Yu Chen ◽  
Thomas P. Senftle
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Electrochemical Reactions ◽  
H2 Evolution ◽  
Functional Theory

scholarly journals The importance of charge redistribution during electrochemical reactions: a density functional theory study of silver orthophosphate (Ag3PO4)

2019 ◽  
Vol 21 (18) ◽  
pp. 9531-9537 ◽  
Author(s):  
Xi Cao ◽  
Xueqing Zhang ◽  
Rochan Sinha ◽  
Shuxia Tao ◽  
Anja Bieberle-Hütter
Keyword(s):  
Density Functional Theory ◽  
Oxygen Evolution ◽  
Oxygen Evolution Reaction ◽  
Density Functional ◽  
Electrochemical Activity ◽  
Electrochemical Reactions ◽  
Density Functional Theory Study ◽  
Charge Redistribution ◽  
Functional Theory

The charge redistribution during oxygen evolution reaction relates to the electrochemical activity as shown for Ag3PO4 structures.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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