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.

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...

First-Principles Study of Atomic Hydrogen and Oxygen Adsorption on Doped-Iron Nanoclusters

2016 ◽  
Author(s):  
Nishith K. Das ◽  
T. Shoji
Keyword(s):  
Density Functional ◽  
Hydrogen Adsorption ◽  
Density Functional Theory Calculations ◽  
Minor Element ◽  
Oxygen Adsorption ◽  
Ground State Structure ◽  
Small Contribution ◽  
Functional Theory ◽  
Strong Hybridization ◽  
A Minor

Density functional theory calculations have been used to calculate the ground state structure and oxygen and hydrogen adsorption properties of the pure and doped-iron nanoclusters. Small atomic clusters containing two to six atoms have been considered and a single Fe atom has replaced by a minor element i.e. Zr, Ti, and Sc. Doping of a minor element increases the cluster stability and octahedron Fe5Zr is the most stable structure within this study. Zr- and Sc-doped clusters have the highest oxygen and hydrogen adsorption energy. The electronic structure shows a strong hybridization between the metal 3d and oxygen 2p orbitals with a small contribution from metal 4s and 3p orbitals. Additionally, H s and metal 4s states form a new peak below the Fermi energy and a small modification is observed for 3d orbitals near the Fermi level. A small amount of Zr- and Sc-doping into the Fe-based alloys might improve the oxide film adherence.

scholarly journals First-Principles Mechanistic Insights into the Hydrogen Evolution Reaction on Ni2P Electrocatalyst in Alkaline Medium

Catalysts ◽  
2020 ◽  
Vol 10 (3) ◽  
pp. 307
Author(s):  
Russell W. Cross ◽  
Nelson Y. Dzade
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Density Functional Theory Calculations ◽  
Transition Metal Doping ◽  
Experimental Conditions ◽  
Functional Theory ◽  
Alkaline Conditions ◽  
Modification Of The Surface

Nickel phosphide (Ni2P) is a promising material for the electrocatalytic generation of hydrogen from water. Here, we present a chemical picture of the fundamental mechanism of Volmer–Tafel steps in hydrogen evolution reaction (HER) activity under alkaline conditions at the (0001) and (10 1 ¯ 0) surfaces of Ni2P using dispersion-corrected density functional theory calculations. Two terminations of each surface (Ni3P2- and Ni3P-terminated (0001); and Ni2P- and NiP-terminated (10 1 ¯ 0)), which have been shown to coexist in Ni2P samples depending on the experimental conditions, were studied. Water adsorption on the different terminations of the Ni2P (0001) and (10 1 ¯ 0) surfaces is shown to be exothermic (binding energy in the range of 0.33−0.68 eV) and characterized by negligible charge transfer to/from the catalyst surface (0.01−0.04 e−). High activation energy barriers (0.86−1.53 eV) were predicted for the dissociation of water on each termination of the Ni2P (0001) and (10 1 ¯ 0) surfaces, indicating sluggish kinetics for the initial Volmer step in the hydrogen evolution reaction over a Ni2P catalyst. Based on the predicted Gibbs free energy of hydrogen adsorption (ΔGH*) at different surface sites, we found that the presence of Ni3-hollow sites on the (0001) surface and bridge Ni-Ni sites on the (10 1 ¯ 0) surface bind the H atom too strongly. To achieve facile kinetics for both the Volmer and Heyrovsky–Tafel steps, modification of the surface structure and tuning of the electronic properties through transition metal doping is recommended as an important strategy.

Exceptional mechano-electronic properties in the HfN2 monolayer: a promising candidate in low-power flexible electronics, memory devices and photocatalysis

2020 ◽  
Vol 22 (37) ◽  
pp. 21275-21287 ◽  
Author(s):  
Manish Kumar Mohanta ◽  
I. S. Fathima ◽  
Abir De Sarkar
Keyword(s):  
Density Functional Theory ◽  
Low Power ◽  
Electronic Properties ◽  
Electric Fields ◽  
Flexible Electronics ◽  
Density Functional ◽  
External Perturbation ◽  
Density Functional Theory Calculations ◽  
Promising Candidate ◽  
Functional Theory

The response of the electronic properties of the HfN2 monolayer to external perturbation such as strain and electric fields has been investigated using density functional theory calculations for its device-based applications and photocatalysis.

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