Adsorption of small gas molecules on transition metal (Fe, Ni and Co, Cu) doped graphene: A systematic DFT study

2020 ◽  
Vol 116 ◽  
pp. 113768 ◽  
Author(s):  
Jiaming Ni ◽  
Mildred Quintana ◽  
Shaoxian Song
Keyword(s):  
Transition Metal ◽  
Dft Study ◽  
Doped Graphene ◽  
Gas Molecules

Transition metal-doped graphene nanoflakes for CO and CO2 storage and sensing applications: a DFT study

2020 ◽  
Vol 31 (6) ◽  
pp. 2237-2247
Author(s):  
Niwat Promthong ◽  
Chanukorn Tabtimsai ◽  
Wandee Rakrai ◽  
Banchob Wanno
Keyword(s):  
Transition Metal ◽  
Co2 Storage ◽  
Dft Study ◽  
Graphene Nanoflakes ◽  
Sensing Applications ◽  
Doped Graphene ◽  
Metal Doped

A DFT study of H2CO and HCN adsorptions on 3d, 4d, and 5d transition metal-doped graphene nanosheets

2017 ◽  
Vol 29 (1) ◽  
pp. 147-157 ◽  
Author(s):  
Chanukorn Tabtimsai ◽  
Thanawat Somtua ◽  
Tawit Motongsri ◽  
Banchob Wanno
Keyword(s):  
Transition Metal ◽  
Graphene Nanosheets ◽  
Dft Study ◽  
Doped Graphene ◽  
Metal Doped

DFT study of small gas molecules adsorbed on undoped and N-, Si-, B-, and Al-doped graphene quantum dots

2019 ◽  
Vol 138 (3) ◽  
Author(s):  
F. Montejo-Alvaro ◽  
J. Oliva ◽  
M. Herrera-Trejo ◽  
H. M. Hdz-García ◽  
A. I. Mtz-Enriquez
Keyword(s):  
Quantum Dots ◽  
Graphene Quantum Dots ◽  
Dft Study ◽  
Doped Graphene ◽  
Gas Molecules

Adsorption of gas molecules on Ga-doped graphene and effect of applied electric field: A DFT study

2017 ◽  
Vol 411 ◽  
pp. 11-17 ◽  
Author(s):  
Xiong-Yi Liang ◽  
Ning Ding ◽  
Siu-Pang Ng ◽  
Chi-Man Lawrence Wu
Keyword(s):  
Electric Field ◽  
Applied Electric Field ◽  
Dft Study ◽  
Doped Graphene ◽  
Gas Molecules

Endo- and exohedral chloro-fulleride as η5 ligands: A DFT study on the first-row transition metal complexes

2021 ◽  
Author(s):  
Sebastian Anila ◽  
Cherumuttathu Hariharan Suresh
Keyword(s):  
Transition Metal ◽  
Transition Metals ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Dft Study ◽  
C60 Fullerene ◽  
Ring Fusion ◽  
Coordination Modes

C60 fullerene coordinates to transition metals in η2-fashion through its C-C bond at [6,6] ring fusion whereas other coordination modes η3, η4, η5 and η6 are rarely observed. The coordination...

Coverage-dependent adsorption of small gas molecules on black phosphorene: a DFT study

2021 ◽  
pp. 121860
Author(s):  
Anass Sibari ◽  
Zineb Kerrami ◽  
Mohammed Benaissa ◽  
Abdelkader Kara
Keyword(s):  
Dft Study ◽  
Black Phosphorene ◽  
Gas Molecules

Transition Metal (Mn, Fe, Co, Ni)-Doped Graphene Hybrids for Electrocatalysis

2013 ◽  
Vol 8 (6) ◽  
pp. 1295-1300 ◽  
Author(s):  
Rou Jun Toh ◽  
Hwee Ling Poh ◽  
Zdeněk Sofer ◽  
Martin Pumera
Keyword(s):  
Transition Metal ◽  
Doped Graphene
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