Ti4-Decorated B/N-Doped Graphene as High-Capacity Hydrogen Storage Material: A DFT Study

2021 ◽  
Author(s):  
Siriporn Jungsuttiwong ◽  
Ratchadaree Intayot ◽  
Nuttapon Yodsin ◽  
Supawadee Namuangruk ◽  
Chompoonut Rungnim
Keyword(s):  
Density Functional ◽  
High Capacity ◽  
Adsorption Properties ◽  
Hydrogen Storage Material ◽  
Storage Material ◽  
Binding Properties ◽  
Functional Theory ◽  
Doped Graphene ◽  
Designed Materials

The adsorption properties of the hydrogen atom on our novel-designed materials were investigated using Density functional theory (DFT) calculations, focusing on the role of dopants in modulating the binding properties...

Adsorption of Hydrogen Molecule on the Intrinsic and Al-Doped Graphene: A First Principle Study

2012 ◽  
Vol 507 ◽  
pp. 61-64 ◽  
Author(s):  
Ye Lu He ◽  
Ding Xing Liu ◽  
Yong Qu ◽  
Zhen Yao
Keyword(s):  
Hydrogen Storage ◽  
Density Functional ◽  
Hydrogen Molecule ◽  
Hydrogen Adsorption ◽  
Density Functional Theory Calculations ◽  
Hydrogen Storage Material ◽  
Storage Material ◽  
Promising Candidate ◽  
Functional Theory ◽  
Doped Graphene

The adsorption hydrogen molecule on intrinsic and Al-doped graphene was studied by density functional theory calculations. The results show that the intrinsic graphene is not an ideal hydrogen storage material. Compared with the intrinsic, H2 molecules are stongly adsorbed onto the Al-doped graphene with higher adsorbed energy and shorter distance between H2 and surface. The band structure and density of states results show that between hydrogen and other atoms, the charge transfers are apparent increased. All are help for hydrogen adsorption. Therefore, Al-doped graphene is a promising candidate for hydrogen storage material.

Theoretical Investigation of the Adsorption of Nh3 on B-Doped Graphene

2011 ◽  
Vol 474-476 ◽  
pp. 720-724
Author(s):  
Dong Mei Bi ◽  
Liang Qiao ◽  
Xiao Ying Hu ◽  
Wen Zhi
Keyword(s):  
Charge Transfer ◽  
Electronic Structures ◽  
Density Functional ◽  
Physical Adsorption ◽  
Adsorption Properties ◽  
Charge Redistribution ◽  
Geometrical Structures ◽  
Functional Theory ◽  
Doped Graphene ◽  
Adsorption Energies

The geometrical structures, the electronic structures, and the NH3adsorption properties of pure and B-doped graphene have been investigated using density-functional theory. The density of states (DOS) of pure and B-doped graphene, the adsorption configurations and the adsorption energies of NH3adsorbed on pure and B-doped graphene, and the charge transfer between NH3and B-doped graphene have been calculated in details. The results indicate that boron doping can enhance the DOS at the Fermi level and slightly enhance the physical adsorption of NH3on the surface of graphene. Furthermore, the doping of boron can result in the charge redistribution of graphene, which can induce the charge transfer between NH3and graphene and change the transport properties of graphene.

Study on key step of 1,3-butadiene formation from ethanol on MgO/SiO2

RSC Advances ◽  
2015 ◽  
Vol 5 (33) ◽  
pp. 25959-25966 ◽  
Author(s):  
Minhua Zhang ◽  
Meixiang Gao ◽  
Jianyue Chen ◽  
Yingzhe Yu
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Adsorption Properties ◽  
Crystal Defects ◽  
Functional Theory ◽  
P Adsorption ◽  
Mgo Surface

Adsorption properties of ethanol on different MgO/SiO2 surfaces were researched using density functional theory and the result is that ethanol is mainly adsorbed on MgO surface. The role of SiO2 in increasing the MgO crystal defects in the MgO/SiO2 has been obtained.

Probing hydrogen adsorption behaviors of Ti- and Ni-decorated carbon nanotube by density functional theory

2017 ◽  
Vol 16 (07) ◽  
pp. 1750065 ◽  
Author(s):  
Feng Mei ◽  
Xinguo Ma ◽  
Yeguang Bie ◽  
Guowang Xu
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
High Capacity ◽  
Adsorption Properties ◽  
Van Der Waals Interactions ◽  
Functional Theory ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon

The hydrogen adsorption properties of Ti and Ni atoms as media on single-walled carbon nanotube (SWCNT) have been studied by density functional theory (DFT) incorporating a pragmatic method to correctly describe van der Waals interactions. The results show that both Ti and Ni atoms can reliably adhere to single-walled carbon nanotube, respectively, making strong TM[Formula: see text]C bonds. Meantime, it is found that the average adsorption energies of H2 by Ti and Ni atoms are decreased with the increase of the amount of H2 adsorption. Ti or Ni atoms can bind up to no more than six H2 molecules on a carbon nanotube. It is inferred that these transition metals (TMs) can adsorb molecular hydrogen through likely Kubas-type interaction. By comparing the interaction energies among TM and H atoms, it can be identified that the hydrogen adsorption properties of Ti atoms are superior to those of Ni atoms at certain conditions. The present investigation is useful in the wider development of carbon-based nanomaterials as potential high-capacity H2 storage media.

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