Structure Sensitivity of CO Oxidation on Co3O4: A DFT Study

ChemPhysChem ◽  
2012 ◽  
Vol 14 (1) ◽  
pp. 204-212 ◽  
Author(s):  
Xian-Yong Pang ◽  
Chang Liu ◽  
Dui-Chun Li ◽  
Cun-Qin Lv ◽  
Gui-Chang Wang
Keyword(s):  
Co Oxidation ◽  
Structure Sensitivity ◽  
Dft Study

Mechanisms for CO oxidation on Fe(iii)–OH–Pt interface: a DFT study

2014 ◽  
Vol 176 ◽  
pp. 381-392 ◽  
Author(s):  
Yun Zhao ◽  
Guangxu Chen ◽  
Nanfeng Zheng ◽  
Gang Fu
Keyword(s):  
Co Oxidation ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Structural Models ◽  
Pt Nanoparticles ◽  
Structure Sensitivity ◽  
Catalytic Cycle ◽  
Dft Study ◽  
Bond Strengths ◽  
Catalytic Cycles

The full catalytic cycle that involves the oxidation of two CO molecules is investigated here by using periodic density functional calculations. To simulate the nature of Fe(OH)x/Pt nanoparticles, three possible structural models, i.e., Fe(OH)x/Pt(111), Fe(OH)x/Pt(332) and Fe(OH)x/Pt(322), are built. We demonstrate that Fe(iii)–OH–Pt stepped sites readily react with CO adsorbed nearby to directly yield CO2 and simultaneously produce coordinatively unsaturated iron sites for O2 activation. By contrast, the created interfacial vacancy on Fe(OH)x/Pt(111) prefers to adsorb CO rather than O2, thus inhabiting the catalytic cycles of CO oxidation. We suggest that such structure sensitivity can be understood in terms of the bond strengths of Fe(iii)–OH.

DFT study of CO oxidation on Cu2O–Au interfaces at Au–Cu alloy surfaces

RSC Advances ◽  
2015 ◽  
Vol 5 (2) ◽  
pp. 1587-1597 ◽  
Author(s):  
D. Liu ◽  
Y. F. Zhu ◽  
Q. Jiang
Keyword(s):  
Co Oxidation ◽  
Dft Study ◽  
Cu Alloy

CO oxidation on the Cu2O–Au interface at Au–Cu alloy surfaces.

Theoretical study of catalytic oxidation of CO on free PdxO2+ (x = 4–6) clusters: size dependent comparison of combustion

RSC Advances ◽  
2015 ◽  
Vol 5 (53) ◽  
pp. 42329-42340 ◽  
Author(s):  
Chandan Sahu ◽  
Deepanwita Ghosh ◽  
Abhijit K. Das
Keyword(s):  
Co Oxidation ◽  
Catalytic Oxidation ◽  
Theoretical Study ◽  
Dft Study ◽  
Oxidation Of Co ◽  
Catalytic Co Oxidation ◽  
Size Dependent ◽  
Catalytic Oxidation Of Co

A DFT study has been adopted to explore the catalytic CO oxidation on a free PdxO2+ (x = 4–6) cluster.

Structure sensitivity of double bond isomerization of butene over MgO surfaces: A periodic DFT study

2011 ◽  
Vol 974 (1-3) ◽  
pp. 52-56 ◽  
Author(s):  
Chuan-Ming Wang ◽  
Yang-Dong Wang ◽  
Jing Dong ◽  
Su Liu ◽  
Zai-Ku Xie
Keyword(s):  
Double Bond ◽  
Structure Sensitivity ◽  
Dft Study ◽  
Double Bond Isomerization ◽  
Periodic Dft

A DFT Study of CO Oxidation at the Pd–CeO2(110) Interface

2015 ◽  
Vol 119 (49) ◽  
pp. 27505-27511 ◽  
Author(s):  
Weiyu Song ◽  
Yaqiong Su ◽  
Emiel J. M. Hensen
Keyword(s):  
Co Oxidation ◽  
Dft Study
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