Reaction mechanisms for C–N bond coupling from IrAg+, CH4 and NH3: A density functional theory study

2012 ◽  
Vol 988 ◽  
pp. 42-47 ◽  
Author(s):  
Xiufang Hou ◽  
Zhiyuan Geng ◽  
Yongcheng Wang
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanisms ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

Conversion of Cyclic Xylose into Xylitol on the Ru, Pt, Pd, Ni, and Rh Catalysts: A Density Functional Theory Study

2021 ◽  
Author(s):  
Shedrack G. Akpe ◽  
Sun Hee Choi ◽  
Hyung Chul Ham
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanisms ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Proper Understanding

There is currently no theoretical study on the hydrogenation of xylose to xylitol on a catalyst's surface, limiting proper understanding of the reaction mechanisms and the design of effective catalysts....

Atomic layer deposition of diisopropylaminosilane on WO3(001) and W(110): a density functional theory study

2016 ◽  
Vol 18 (42) ◽  
pp. 29139-29146 ◽  
Author(s):  
Kyungtae Lee ◽  
Woojin Lee ◽  
Hyo Sug Lee ◽  
Jaikwang Shin ◽  
Jieun Park ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanisms ◽  
Density Functional ◽  
Atomic Layer ◽  
Dft Method ◽  
Decomposition Reaction ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Layer Deposition ◽  
The Density Functional Theory

The decomposition reaction mechanisms of the Si precursor, diisopropylaminosilane (DIPAS), on W(110) and WO3(001) surfaces are compared using the density functional theory (DFT) method.

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