Catalytic oxidation degradation of formaldehyde on FeN3-graphene surface: A DFT study

2020 ◽  
Vol 534 ◽  
pp. 147594
Author(s):  
Zhijian Liu ◽  
Dewang Zhang ◽  
Guangya Jin ◽  
Weijie Yang
Keyword(s):  
Catalytic Oxidation ◽  
Dft Study ◽  
Graphene Surface ◽  
Oxidation Degradation

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.

scholarly journals The Reactions of Carbon Monoxide Catalytic Oxidation on Ti and Zr-embedded Graphene, a DFT Study

2019 ◽  
Vol 25 (2) ◽  
Author(s):  
Jiawe JIANG ◽  
Fengming XIE ◽  
Jiyu TANG ◽  
Jis LU ◽  
Guoliang DAI ◽  
...  
Keyword(s):  
Carbon Monoxide ◽  
Catalytic Oxidation ◽  
Dft Study

Simultaneous catalytic oxidation of nitric oxide and elemental mercury by single-atom Pd/g-C3N4 catalyst: A DFT study

2020 ◽  
Vol 488 ◽  
pp. 110901 ◽  
Author(s):  
Xiaoshuo Liu ◽  
Zhengyang Gao ◽  
Hanyu Huang ◽  
Ge Yan ◽  
Tianfang Huang ◽  
...  
Keyword(s):  
Nitric Oxide ◽  
Catalytic Oxidation ◽  
Elemental Mercury ◽  
Dft Study ◽  
Single Atom

Selective Adsorption of H2S, H2O and SO2 over CH4 on Graphene Surface Decorated with Alkali Earth Metals: Insights from DFT Study

2021 ◽  
Vol 1032 ◽  
pp. 73-77
Author(s):  
Xin Zhang ◽  
Chao Fu ◽  
Ting Ting Nie ◽  
Wang Lai Cen ◽  
Mei Ling Hou
Keyword(s):  
Adsorption Energy ◽  
First Principles ◽  
Selective Adsorption ◽  
Earth Metal ◽  
Dft Study ◽  
Graphene Surface ◽  
Alkali Earth Metal ◽  
Alkali Earth ◽  
First Principles Method

The selective adsorption of CH4, H2S, SO2 and H2O by alkali earth metal (AEM) decorated double vacancy graphene (DVG) was investigated with the first principles method. The most stable adsorption configurations, adsorption energy of CH4, H2S, SO2 and H2O on AEM_DVG have been discussed.

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