Strategies To Improve the Activity While Maintaining the Selectivity of Oxidative Coupling of Methane at La2O3: A Density Functional Theory Study

ACS Catalysis ◽  
2019 ◽  
Vol 10 (1) ◽  
pp. 586-594 ◽  
Author(s):  
Zhi-Qiang Wang ◽  
Dong Wang ◽  
Xue-Qing Gong
Keyword(s):  
Density Functional Theory ◽  
Oxidative Coupling ◽  
Density Functional ◽  
Oxidative Coupling Of Methane ◽  
Density Functional Theory Study ◽  
Functional Theory

Combined experimental and density functional theory (DFT) studies on the catalyst design for the oxidative coupling of methane

2019 ◽  
Vol 375 ◽  
pp. 478-492 ◽  
Author(s):  
Seoyeon Lim ◽  
Jae-Wook Choi ◽  
Dong Jin Suh ◽  
Kwang Ho Song ◽  
Hyung Chul Ham ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Oxidative Coupling ◽  
Density Functional ◽  
Oxidative Coupling Of Methane ◽  
Catalyst Design ◽  
Dft Studies ◽  
Functional Theory

First principles studies of CO2 and O2 chemisorption on La2O3 surfaces

2017 ◽  
Vol 19 (39) ◽  
pp. 26799-26811 ◽  
Author(s):  
Shibin Wang ◽  
Linna Cong ◽  
Chengcheng Zhao ◽  
Yiting Li ◽  
Yaoqi Pang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Oxidative Coupling ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Oxidative Coupling Of Methane ◽  
Surface Structures ◽  
Functional Theory

Periodic density functional theory calculations were performed to study the surface structures and stabilities of the La2O3 catalyst in CO2 and O2 environments, relevant to the conditions of the oxidative coupling of methane (OCM) reaction.

Mechanism of selective and complete oxidation in La2O3-catalyzed oxidative coupling of methane

2020 ◽  
Vol 10 (8) ◽  
pp. 2602-2614 ◽  
Author(s):  
Shibin Wang ◽  
Shenggang Li ◽  
David A. Dixon
Keyword(s):  
Density Functional Theory ◽  
Oxidative Coupling ◽  
Density Functional ◽  
Catalytic Mechanism ◽  
Reaction Network ◽  
Density Functional Theory Calculations ◽  
Oxidative Coupling Of Methane ◽  
Complete Oxidation ◽  
Functional Theory

The catalytic mechanism and reaction network of oxidative coupling of methane over La2O3 are thoroughly investigated by density functional theory calculations.

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