Ethanol and Water Adsorption on Transition-Metal 13-Atom Clusters: A Density Functional Theory Investigation within van der Waals Corrections

2016 ◽  
Vol 120 (24) ◽  
pp. 4231-4240 ◽  
Author(s):  
Larissa Zibordi-Besse ◽  
Polina Tereshchuk ◽  
Anderson S. Chaves ◽  
Juarez L. F. Da Silva
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Water Adsorption ◽  
Van Der Waals ◽  
Functional Theory ◽  
Atom Clusters

Adsorption of water and ethanol on noble and transition-metal substrates: a density functional investigation within van der Waals corrections

2016 ◽  
Vol 18 (42) ◽  
pp. 29526-29536 ◽  
Author(s):  
Rafael L. H. Freire ◽  
Adam Kiejna ◽  
Juarez L. F. Da Silva
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Van Der Waals ◽  
Functional Theory ◽  
Metal Substrates ◽  
Adsorption Of Water ◽  
Functional Investigation ◽  
Ethanol Adsorption

We report an extensive density functional theory investigation of water and ethanol adsorption on several Cu-, Pt-, and Au-based substrates including substrates with low-coordinated sites due to intermixing of Pt–Cu and Pt–Au in the topmost surface.

scholarly journals Stacking stability and sliding mechanism in weakly bonded 2D transition metal carbides by van der Waals force

RSC Advances ◽  
2017 ◽  
Vol 7 (88) ◽  
pp. 55912-55919 ◽  
Author(s):  
H. Zhang ◽  
Z. H. Fu ◽  
D. Legut ◽  
T. C. Germann ◽  
R. F. Zhang
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Van Der Waals ◽  
Two Dimensional ◽  
Metal Carbides ◽  
Functional Theory ◽  
Transition Metal Carbides ◽  
Sliding Mechanism ◽  
The Stability

The stability of the stacked two-dimensional (2D) transition metal carbides and their interlayered friction in different configurations are comparatively studied by means of density functional theory (DFT).

Density functional theory studies of transition metal doped Ti3N2 MXene monolayer

2021 ◽  
Vol 197 ◽  
pp. 110613
Author(s):  
Ijeoma Cynthia Onyia ◽  
Stella Ogochukwu Ezeonu ◽  
Dmitri Bessarabov ◽  
Kingsley Onyebuchi Obodo
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Functional Theory ◽  
Metal Doped

scholarly journals Probing the activity of transition metal M and heteroatom N4 co-doped in vacancy fullerene (M–N4–C64, M = Fe, Co, and Ni) towards the oxygen reduction reaction by density functional theory

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3174-3182
Author(s):  
Siwei Yang ◽  
Chaoyu Zhao ◽  
Ruxin Qu ◽  
Yaxuan Cheng ◽  
Huiling Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Reduction Reaction ◽  
Functional Theory ◽  
Co Doped

In this study, a novel type oxygen reduction reaction (ORR) electrocatalyst is explored using density functional theory (DFT); the catalyst consists of transition metal M and heteroatom N4 co-doped in vacancy fullerene (M–N4–C64, M = Fe, Co, and Ni).

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