A density functional theory study of the decomposition mechanism of nitroglycerin

2017 ◽  
Vol 23 (9) ◽  
Author(s):  
Liguan Pei ◽  
Kehai Dong ◽  
Yanhui Tang ◽  
Bo Zhang ◽  
Chang Yu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Decomposition Mechanism ◽  
Density Functional Theory Study ◽  
Functional Theory

Insights into the effect of Pt doping of Cu(110)/H2O for methanol decomposition: a density functional theory study

RSC Advances ◽  
2016 ◽  
Vol 6 (110) ◽  
pp. 109124-109131
Author(s):  
Yong-Chao Zhang ◽  
Zhi-Jun Zuo ◽  
Rui-Peng Ren ◽  
Yong-Kang Lv
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Methanol Decomposition ◽  
Decomposition Mechanism ◽  
Slab Model ◽  
Density Functional Theory Study ◽  
Functional Theory

Density functional theory calculations with the periodic slab model were performed to investigate the methanol decomposition mechanism with different ratios of Pt doped into Cu(110)/H2O surfaces.

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