Density Functional Theory Study of Formaldehyde Adsorption and Decomposition on Co-doped Defective CeO2 (110) Surface

2021 ◽  
Author(s):  
Yajing Zhang ◽  
Keke Song ◽  
Shuo Cao ◽  
Xiaodong Jian ◽  
Ping Qian
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Formaldehyde Adsorption ◽  
Co Doped

Oxygen reduction reaction mechanism on P, N co-doped graphene: a density functional theory study

2019 ◽  
Vol 43 (48) ◽  
pp. 19308-19317 ◽  
Author(s):  
Zhao Liang ◽  
Chao Liu ◽  
Mingwei Chen ◽  
Xiaopeng Qi ◽  
Pramod Kumar U. ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Density Functional ◽  
Reduction Reaction ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Doped Graphene ◽  
Co Doped

DFT calculations confirmed that the P–N coupled site changed the ORR pathway and improved the catalytic activity compared with single doping.

Fine tuning the band-gap of graphene by atomic and molecular doping: a density functional theory study

RSC Advances ◽  
2016 ◽  
Vol 6 (61) ◽  
pp. 55990-56003 ◽  
Author(s):  
Akhtar Hussain ◽  
Saif Ullah ◽  
M. Arshad Farhan
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Fine Tuning ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Doped Graphene ◽  
Molecular Doping ◽  
Co Doped

First-principles density functional theory (DFT) based calculations were carried out to investigate the structural and electronic properties of beryllium and nitrogen co-doped and BeN/BeO molecules-doped graphene systems.

Formaldehyde adsorption on a hydrogenated gallium nitride monolayer: A density functional theory study

2020 ◽  
Vol 506 ◽  
pp. 144944 ◽  
Author(s):  
L.A. Alvarado-Leal ◽  
H.N. Fernandez-Escamilla ◽  
J. Guerrero-Sánchez ◽  
E. Martínez-Guerra ◽  
Noboru Takeuchi
Keyword(s):  
Density Functional Theory ◽  
Gallium Nitride ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Formaldehyde Adsorption

A density functional theory study of formaldehyde adsorption and oxidation on CeO2(111) surface

2010 ◽  
Vol 604 (1) ◽  
pp. 68-78 ◽  
Author(s):  
Bo-Tao Teng ◽  
Shi-Yu Jiang ◽  
Zong-Xian Yang ◽  
Meng-Fei Luo ◽  
You-Zhao Lan
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Formaldehyde Adsorption
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