Transition from chemisorption to physisorption of H2 on Ti functionalized [2, 2, 2] paracyclophane: A computational search for hydrogen storage
In this work, we studied the hydrogen adsorption-desorption properties and storage
capacities of Ti functionalized [2, 2, 2] paracyclophane (PCP222) using density functional …
capacities of Ti functionalized [2, 2, 2] paracyclophane (PCP222) using density functional …
Enhancement in hydrogen molecule adsorption on B12N12 nano-cluster by decoration of nickel
AS Rad, K Ayub - International journal of hydrogen energy, 2016 - Elsevier
We present here results from detailed investigation on the adsorption property of H 2 on the
surface of B 12 N 12 (BN) and Ni-decorated B 12 N 12 (Ni-BN) nano-clusters through …
surface of B 12 N 12 (BN) and Ni-decorated B 12 N 12 (Ni-BN) nano-clusters through …
Boron substitution effect on adsorption of H2 molecules on organometallic complexes
P Tavhare, E Titus, A Chaudhari - International Journal of Hydrogen Energy, 2019 - Elsevier
Hydrogen adsorption properties of Be/Sc doped pentalene complexes are investigated
using second ordered Møller-Plesset method (MP2). In order to study the boron substitution …
using second ordered Møller-Plesset method (MP2). In order to study the boron substitution …
Metal doped tetrahedral silsesquioxane cages for hydrogen storage
The hydrogen adsorption properties of Tetrahedral Silsesquioxane Si 4 O 6 H 4 (TS) cages
doped with Be, Li, Sc and Ti atoms are studied in different spin state using density functional …
doped with Be, Li, Sc and Ti atoms are studied in different spin state using density functional …
Bare and Ni decorated Al12N12 cage for hydrogen storage: a first-principles study
Y Zhang, X Zheng, S Zhang, S Huang, P Wang… - International journal of …, 2012 - Elsevier
Using density functional theory we have investigated the feasibility of bare and Ni decorated
Al12N12 cages for hydrogen storage. In the bare Al12N12 cage, each Al atom is capable of …
Al12N12 cages for hydrogen storage. In the bare Al12N12 cage, each Al atom is capable of …
Reversible hydrogen storage in Li-functionalized [1, 1, 1, 1] paracyclophane: A computational insight
This study focuses on investigating the hydrogen adsorption-desorption properties and
storage capacities of Li functionalized [1, 1, 1, 1] paracyclophane (PCP1111) using …
storage capacities of Li functionalized [1, 1, 1, 1] paracyclophane (PCP1111) using …
Alkali, alkaline earth and transition metal doped B6H6 complexes for hydrogen storage
R Konda, A Deshmukh, E Titus, A Chaudhari - International Journal of …, 2017 - Elsevier
Alkali, alkaline earth and transition metal doped B 6 H 6 complexes are considered for the
hydrogen storage. Density functional theory (DFT) and second order Møller–Plesset …
hydrogen storage. Density functional theory (DFT) and second order Møller–Plesset …
Molecular dynamics simulations of hydrogen storage capacity of few-layer graphene
CD Wu, TH Fang, JY Lo, YL Feng - Journal of molecular modeling, 2013 - Springer
The adsorption of molecular hydrogen on few-layer graphene (FLG) structures is studied
using molecular dynamics simulations. The interaction between graphene and hydrogen …
using molecular dynamics simulations. The interaction between graphene and hydrogen …
Reversible H2 Storage Capacity of Ni Functionalized Carbyne (C10) Complex
In this study, we explored the reversible hydrogen storage capacity of Ni functionalized C10
carbyne complex through density functional theory (DFT) and molecular dynamic (MD) …
carbyne complex through density functional theory (DFT) and molecular dynamic (MD) …
Computational investigation of hydrogen storage on scandium–acetylene system
LJ Ma, J Jia, HS Wu - International Journal of Hydrogen Energy, 2015 - Elsevier
The hydrogen storage capacities of synthesized Scandium–Acetylene systems (Sc–η 2–(C 2
H 2) and HCtriple bondC–ScH) are tested by using density functional theory (DFT) and the …
H 2) and HCtriple bondC–ScH) are tested by using density functional theory (DFT) and the …