scholarly journals Effect of CO adsorption on properties of transition metal doped porphyrin: A DFT and TD-DFT study

Heliyon ◽  
2019 ◽  
Vol 5 (10) ◽  
pp. e02545 ◽  
Author(s):  
H.Y. Ammar ◽  
H.M. Badran
Keyword(s):  
Transition Metal ◽  
Co Adsorption ◽  
Dft Study ◽  
Td Dft ◽  
Metal Doped

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 on structural stability and electronic property of VIIIB transition metal-doped carbon nanocaps

2014 ◽  
Vol 37 ◽  
pp. 6-12 ◽  
Author(s):  
Chanukorn Tabtimsai ◽  
Sarawut Tontapha ◽  
Wandee Rakrai ◽  
Banchob Wanno
Keyword(s):  
Transition Metal ◽  
Structural Stability ◽  
Electronic Property ◽  
Dft Study ◽  
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

scholarly journals Catalytic activity of transition metal doped Cu(111) surfaces for ethanol synthesis from acetic acid hydrogenation: a DFT study

RSC Advances ◽  
2017 ◽  
Vol 7 (3) ◽  
pp. 1443-1452 ◽  
Author(s):  
Minhua Zhang ◽  
Rui Yao ◽  
Haoxi Jiang ◽  
Guiming Li ◽  
Yifei Chen
Keyword(s):  
Acetic Acid ◽  
Catalytic Activity ◽  
Transition Metal ◽  
Dft Study ◽  
Metal Doped ◽  
Ethanol Synthesis

The effects of transition metal dopants on Cu(111) surfaces for ethanol synthesis from acetic acid hydrogenation are investigated.

Transition metal doped (X = V, Cr) CdS monolayer: A DFT study

2018 ◽  
Author(s):  
Jyotirmoy Deb ◽  
Debolina Paul ◽  
Utpal Sarkar
Keyword(s):  
Transition Metal ◽  
Dft Study ◽  
Metal Doped
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