Improved H2 uptake capacity of transition metal doped benzene by boron substitution

RSC Advances ◽  
2016 ◽  
Vol 6 (52) ◽  
pp. 47033-47042 ◽  
Author(s):  
Amol Deshmukh ◽  
Ravinder Konda ◽  
Vijayanand Kalamse ◽  
Ajay Chaudhari
Keyword(s):  
Transition Metal ◽  
Density Functional ◽  
Storage Capacity ◽  
Basis Set ◽  
Uptake Capacity ◽  
Hydrogen Storage Capacity ◽  
Functional Theory ◽  
Moller Plesset ◽  
Metal Doped ◽  
Boron Substitution

The effect of boron substitution on hydrogen storage capacity of transition metal (TM) doped benzene is studied using density functional theory and the second order Møller–Plesset method with aug-cc-pVDZ basis set.

Closoborate-transition metal complexes for hydrogen storage

RSC Advances ◽  
2015 ◽  
Vol 5 (120) ◽  
pp. 99207-99216 ◽  
Author(s):  
Ravinder Konda ◽  
Vijayanand Kalamse ◽  
Amol Deshmukh ◽  
Ajay Chaudhari
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Density Functional ◽  
Hydrogen Uptake ◽  
Uptake Capacity ◽  
Functional Theory ◽  
Early Transition Metal ◽  
Moller Plesset

We report hydrogen uptake capacity of early transition metal (TM) atom (Sc, Ti and V) decorated closoborate (B6H6) using density functional theory and second order Møller–Plesset method.

Evaluating Transition Metal Barrier Heights with the Latest DFT Exchange–Correlation Functionals – the MOBH35 Benchmark Dataset

2019 ◽  
Author(s):  
Mark Iron ◽  
Trevor Janes
Keyword(s):  
Transition Metal ◽  
Density Functional ◽  
Computational Cost ◽  
Basis Set ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Barrier Heights ◽  
Complete Basis Set ◽  
Complete Basis Set Limit ◽  
Hybrid Functionals

A new database of transition metal reaction barrier heights – MOBH35 – is presented. Benchmark energies (forward and reverse barriers and reaction energy) are calculated using DLPNO-CCSD(T) extrapolated to the complete basis set limit using a Weizmann1-like scheme. Using these benchmark energies, the performance of a wide selection of density functional theory (DFT) exchange–correlation functionals, including the latest from the Truhlar and Head-Gordon groups, is evaluated. It was found, using the def2-TZVPP basis set, that the ωB97M-V (MAD 1.8 kcal/mol), ωB97X-V (MAD 2.1 kcal/mol) and SCAN0 (MAD 2.1 kcal/mol) hybrid functionals are recommended. The double-hybrid functionals PWPB95 (MAD 1.6 kcal/mol) and B2K-PLYP (MAD 1.8 kcal/mol) did perform slightly better but this has to be balanced by their increased computational cost.

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

Oxygen-evolution reactions (OER) on transition-metal-doped Fe3Co(PO4)4 iron-phosphate surfaces: a first-principles study

2021 ◽  
Author(s):  
Yogeshwaran Krishnan ◽  
Sateesh Bandaru ◽  
Niall J. English
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Oxygen Evolution ◽  
First Principles ◽  
Density Functional ◽  
Iron Phosphate ◽  
Functional Theory ◽  
First Principles Study ◽  
Metal Doped ◽  
Catalyst Surfaces

A series of transition-metal-doped Fe1−xMxCo(PO4)4(010) and Fe3Co1−xMx(PO4)4(010) electro-catalyst surfaces (with M = Mn, Os, Ru, Rh and Ir) have been modelled via density-functional theory (DFT) to gauge their oxygen-evolution reactions (OER).

scholarly journals A New Class of Scandium Carbide Nanosheet

2019 ◽  
Vol 9 (1) ◽  
Author(s):  
Jing Wang ◽  
Tian-Tian Liu ◽  
Chen-Ling Li ◽  
Ying Liu
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Storage Capacity ◽  
Two Dimensional ◽  
Primitive Cell ◽  
Hydrogen Storage Capacity ◽  
Functional Theory ◽  
Average Binding Energy ◽  
New Class ◽  
Hydrogen Molecules

Abstract A new class of two-dimensional scandium carbide nanosheet has been identified by using first-principles density functional theory. It has a primitive cell of Sc3C10, in which there are two pentagonal carbon rings surrounded by one scandium octagon. Being as the precussor of Volleyballene Sc20C60 and ScC nanotubes, the Sc3C10 nanosheet is exceptionally stable. By rolling up this Sc3C10 sheet, a series of stable ScC nanotubes have been obtained. All the nanotubes studied have been found to be metallic. Furthermore, the hydrogen storage capacity of the ScC nanotubes has been explored. The calculated results show that one unit of the (0,3) ScC nanotube can adsorb a maximum of 51 hydrogen molecules, reaching up to a 6.25 wt% hydrogen gravimetric density with an average binding energy of 0.23 eV/H2.

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