Prediction of metallic nanotube reactivity for H2O activation

2017 ◽  
Vol 19 (29) ◽  
pp. 19188-19195 ◽  
Author(s):  
José L. C. Fajín ◽  
M. Natália D. S. Cordeiro ◽  
José R. B. Gomes
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Water Gas Shift ◽  
Water Dissociation ◽  
Water Gas Shift Reaction ◽  
Functional Theory ◽  
Shift Reaction ◽  
Water Gas ◽  
Metallic Nanotube

The reactivity of metallic nanotubes toward the catalysis of water dissociation, a key step in the water gas shift reaction (WGSR), was analyzed from density functional theory (DFT) calculations.

Synergy between Pd and Au in a Pd–Au(100) bimetallic surface for the water gas shift reaction: a DFT study

RSC Advances ◽  
2015 ◽  
Vol 5 (58) ◽  
pp. 47066-47073 ◽  
Author(s):  
Muhammad Adnan Saqlain ◽  
Akhtar Hussain ◽  
Muhammad Siddiq ◽  
Alexandre A. Leitão
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Water Gas Shift ◽  
Dft Study ◽  
Water Gas Shift Reaction ◽  
Functional Theory ◽  
Bimetallic Surface ◽  
Shift Reaction ◽  
Water Gas

Density functional theory calculations were performed to model a reaction relevant bimetallic surface and study the water gas shift reaction.

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