First-principles study of Li decorated coronene graphene

2017 ◽  
Vol 31 (29) ◽  
pp. 1750216
Author(s):  
Yafei zhang ◽  
Xinlu Cheng
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Storage ◽  
Adsorption Energy ◽  
First Principles ◽  
Density Functional ◽  
Department Of Energy ◽  
First Principles Calculation ◽  
Hydrogen Storage Materials ◽  
Functional Theory ◽  
The Us

We use the first-principles calculation based on density functional theory (DFT) to investigate the hydrogen storage of Li decorated coronene graphene. Our result indicates that single Li atom can adsorb three H2 molecules and the adsorption energy per H2 is −0.224 eV. When four Li atoms doped, the largest hydrogen gravimetric density is 6.82 wt.% and this is higher than the 2017 target by the US department of energy (DOE). Meanwhile, the adsorption energy per H2 is −0.220 eV, which is suitable for H2 molecules to store. Therefore, Li decorated coronene graphene will be a candidate for hydrogen storage materials in the future.

First Principles Calculation on Adsorption of S on Fe(111)

2013 ◽  
Vol 704 ◽  
pp. 120-125
Author(s):  
Feng Chun Zhang ◽  
Chun Fu Li ◽  
Zeng Ling Ran
Keyword(s):  
Density Functional Theory ◽  
Sulfur Atom ◽  
Adsorption Energy ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
First Principles Calculation ◽  
Hollow Site ◽  
Functional Theory ◽  
State Charge

Density functional theory calculations have been performed for sulfur atom adsorption on the Fe(111) surface at 0.5 and 1.0 ML. The geometry structures, density of the state, charge population and adsorption energy were calculated. It is found that the most favored adsorption site for sulfur atom is the hollow site, and the interaction between Fe and S comes in large part from the hybridization of Fe 3d orbital and S 3p orbital. Our results have shown that the force between iron atom and sulfur atom is very small.

scholarly journals Mechanical bending effects on hydrogen storage of Ni decorated (8, 0) boron nitride nanotube : DFT study

2019 ◽  
Vol 16 (1) ◽  
pp. 299-325
Author(s):  
Atef Elmahdy ◽  
Hayam Taha ◽  
Mohamed Kamel ◽  
Menna Tarek
Keyword(s):  
Boron Nitride ◽  
Hydrogen Storage ◽  
Density Functional ◽  
Boron Nitride Nanotubes ◽  
Department Of Energy ◽  
Functional Theory ◽  
Activation Barriers ◽  
The Us ◽  
Adsorption Energies ◽  
Mechanical Bending

The influence of mechanical bending to tuning the hydrogen storage of Ni-functionalized of zigzag type of boron nitride nanotubes (BNNTs) has been investigated using density functional theory (DFT) with reference to the ultimate targets of the US Department of Energy (DOE). Single Ni atoms prefer to bind strongly at the axial bridge site of BN nanotube, and each Ni atom bound on BNNT may adsorb up to five, H2 molecules, with average adsorption energies per hydrogen molecule of )-1.622,-0.527 eV( for the undeformed B40N40-? = 0 , ) -1.62 , 0-0.308 eV( for the deformed B40N40-? = 15, ) -1.589,  -0.310 eV( for the deformed B40N40-? = 30, and ) -1.368-  -0.323 eV( for the deformed B40N40-? = 45 nanotubes respectively. with the H-H bonds between H2 molecules significantly elongated. The curvature attributed to the bending angle has effect on average adsorption energies per H2 molecule. With no metal clustering, the system gravimetric capacities are expected to be as large as 5.691 wt % for 5H2 Ni B40N40-? = 0, 15, 30, 45. While the desorption activation barriers of the complexes nH2 + Ni B40N40-? = 0 (n = 1-4) are outside the (DOE) domain (-0.2 to -0.6 eV), the complexes nH2 + Ni- B40N40-? = 0 (n = 5) is inside this domain. For nH2 + Ni- B40N40-? = 15, 30, 45 with (n = 1-2) are outside the (DOE) domain, the complexes nH2 + Ni- B40N40-? = 15, 30, 45 with (n = 3-5) are inside this domain. The hydrogen storage of the irreversible 4H2+ Ni- B40N40-? = 0, 2H2+ Ni- B40N40-? = 15, 30, 45 and reversible 5H2+ Ni- B40N40-? = 0, 3H2+ Ni- B40N40-? = 15, 30, 45 interactions are characterized in terms of density of states, pairwise and non-pairwise additivity, infrared, Raman, electrophilicity and molecular electrostatic potentials. Our calculations expect that 5H2- Ni- B40N40-j = 0, 15, 30, 45 complexes are promising hydrogen storage candidates.

First principles study of the adsorption and dissociation mechanisms of H2S on a TiO2anatase (001) surface

RSC Advances ◽  
2016 ◽  
Vol 6 (10) ◽  
pp. 7941-7949 ◽  
Author(s):  
Naeem Shahzad ◽  
Akhtar Hussain ◽  
Naeem Mustafa ◽  
Nisar Ali ◽  
Mohammed Benali Kanoun ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculation ◽  
Functional Theory ◽  
P Adsorption ◽  
First Principles Study ◽  
The Density Functional Theory ◽  
Dissociation Mechanisms ◽  
Adsorption And Dissociation

Adsorption and dissociation mechanisms of H2S on a TiO2(001) surface were elucidated using first principles calculation based on the density functional theory.

scholarly journals HfS2/MoTe2 vdW heterostructure: bandstructure and strain engineering based on first-principles calculation

RSC Advances ◽  
2020 ◽  
Vol 10 (5) ◽  
pp. 2615-2623 ◽  
Author(s):  
Xinge Yang ◽  
Xiande Qin ◽  
Junxuan Luo ◽  
Nadeem Abbas ◽  
Jiaoning Tang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Van Der Waals ◽  
Strain Engineering ◽  
First Principles Calculation ◽  
Functional Theory ◽  
Vdw Heterostructure

In this study, a multilayered van der Waals (vdW) heterostructure, HfS2/MoTe2, was modeled and simulated using density functional theory (DFT).

scholarly journals First Principles Study of Gas Molecules Adsorption on Monolayered β-SnSe

Coatings ◽  
2019 ◽  
Vol 9 (6) ◽  
pp. 390 ◽  
Author(s):  
Tianhan Liu ◽  
Hongbo Qin ◽  
Daoguo Yang ◽  
Guoqi Zhang
Keyword(s):  
Gas Sensors ◽  
Adsorption Energy ◽  
First Principles ◽  
Density Functional ◽  
Adsorption Properties ◽  
First Principles Calculation ◽  
Functional Theory ◽  
Β Phase ◽  
Physical Sensor ◽  
Gas Molecules

For the purpose of exploring the application of two-dimensional (2D) material in the field of gas sensors, the adsorption properties of gas molecules, CO, CO2, CH2O, O2, NO2, and SO2 on the surface of monolayered tin selenium in β phase (β-SnSe) has been researched by first principles calculation based on density functional theory (DFT). The results indicate that β-SnSe sheet presents weak physisorption for CO and CO2 molecules with small adsorption energy and charge transfers, which show that a β-SnSe sheet is not suitable for sensing CO and CO2. The adsorption behavior of CH2O molecules adsorbed on a β-SnSe monolayer is stronger than that of CO and CO2, revealing that the β-SnSe layer can be applied to detect CH2O as physical sensor. Additionally, O2, NO2, and SO2 are chemically adsorbed on a β-SnSe monolayer with moderate adsorption energy and considerable charge transfers. All related calculations reveal that β-SnSe has a potential application in detecting and catalyzing O2, NO2, and SO2 molecules.

scholarly journals Advanced study of hydrogen storage by substitutional doping of Mn and Ti in Mg2Ni phase

2014 ◽  
Vol 5 ◽  
pp. A24 ◽  
Author(s):  
Omar Elkedim ◽  
Liwu Huang ◽  
David Bassir
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Storage ◽  
First Principles ◽  
Density Functional ◽  
Lattice Site ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Substitutional Doping ◽  
The Stability ◽  
Ti Substitution

The substitutional doping of Mn and Ti in Mg2Ni phase has been investigated by first principles density functional theory calculations. The calculation of enthalpy of formation shows that among the four different lattice sites of Mg(6f), Mg(6i), Ni(3b) and Ni(3d) in Mg2Ni unit cell, the most preferable site of substitution of Mn in Mg2Ni lattice has been confirmed to be Mg(6i) lattice site. The most preferable site of Ti substitution in Mg2Ni lattice is Mg(6i) position and the stability of Ti-doped Mg2Ni decreases with the increase of substitution quantity of Ti for Mg.

Density Functional Theory Study of the Adsorption of Metal Adatoms on Graphene

2021 ◽  
Vol 1016 ◽  
pp. 1863-1868
Author(s):  
Norio Nunomura ◽  
Jun Yamashita ◽  
Satoshi Sunada
Keyword(s):  
Density Functional Theory ◽  
Adsorption Energy ◽  
Copper Atom ◽  
First Principles ◽  
Density Functional ◽  
Aluminum Atom ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Nanocarbon Materials ◽  
The Difference

In this study, we investigated the influence of the interaction between graphene and other materials as a basis for controlling the electronic structure of nanocarbon materials. First-principles calculations based on density functional theory (DFT) were performed on the optimized structure, adsorption energies and electronic states when copper and aluminum atoms were placed on graphene. As a result, we found that copper and aluminum are stable at the bridge and the hollow site, respectively. It was found that the adsorption energy of aluminum atom on graphene is larger than that of copper atom. It is considered that the difference in adsorption energy is caused by the difference in the dominant electron orbitals of the copper atom and the aluminum atom.

scholarly journals Hydrogen storage in Li, Na and Ca decorated and defective borophene: a first principles study

RSC Advances ◽  
2018 ◽  
Vol 8 (37) ◽  
pp. 20748-20757 ◽  
Author(s):  
Sandip Haldar ◽  
Sankha Mukherjee ◽  
Chandra Veer Singh
Keyword(s):  
Density Functional Theory ◽  
Alkali Metal ◽  
Hydrogen Storage ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
First Principles Study ◽  
Comprehensive Study

Herein, we present a comprehensive study of H2 storage in alkali metal decorated and defect containing 2D borophene using density functional theory calculations..

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