Ultra-high capacity of physisorption of hydrogen molecule on AlC3 monolayer: First-principles calculations

FlatChem ◽  
2021 ◽  
pp. 100291
Author(s):  
J. Labrousse ◽  
K. Belasfar ◽  
A. El Kenz ◽  
A. Benyoussef
Keyword(s):  
First Principles ◽  
Hydrogen Molecule ◽  
High Capacity ◽  
First Principles Calculations

scholarly journals Relationship between the Behavior of Hydrogen and Hydrogen Bubble Nucleation in Vanadium

Materials ◽  
2020 ◽  
Vol 13 (2) ◽  
pp. 322
Author(s):  
Zhengxiong Su ◽  
Sheng Wang ◽  
Chenyang Lu ◽  
Qing Peng
Keyword(s):  
Hydrogen Atom ◽  
First Principles ◽  
Bound States ◽  
Hydrogen Molecule ◽  
Vacancy Cluster ◽  
Bubble Nucleation ◽  
Hydrogen Bubble ◽  
First Principles Calculations ◽  
Hydrogen Atoms ◽  
Macroscopic Deformation

Hydrogen plays a significant role in the microstructure evolution and macroscopic deformation of materials, causing swelling and surface blistering to reduce service life. In the present work, the atomistic mechanisms of hydrogen bubble nucleation in vanadium were studied by first-principles calculations. The interstitial hydrogen atoms cannot form significant bound states with other hydrogen atoms in bulk vanadium, which explains the absence of hydrogen self-clustering from the experiments. To find the possible origin of hydrogen bubble in vanadium, we explored the minimum sizes of a vacancy cluster in vanadium for the formation of hydrogen molecule. We show that a freestanding hydrogen molecule can form and remain relatively stable in the center of a 54-hydrogen atom saturated 27-vacancy cluster.

Penta-BCN monolayer with high specific capacity and mobility as a compelling anode material for rechargeable batteries

2021 ◽  
Author(s):  
Lei Chen ◽  
Yang MinRui ◽  
Kong Fan ◽  
Wenling Du ◽  
Jiyuan Guo ◽  
...  
Keyword(s):  
Anode Material ◽  
First Principles ◽  
Metal Ion ◽  
Electrode Materials ◽  
Specific Capacity ◽  
High Capacity ◽  
Rechargeable Batteries ◽  
First Principles Calculations ◽  
High Specific Capacity ◽  
Increasing Demand

With the increasing demand for sustainable and clean energies, seeking high-capacity density electrode materials applied in the rechargeable metal-ion batteries is urgent. In this work, using first-principles calculations, we evaluate...

First-principles calculations of hydrogen molecule adsorption on Ti (0001)-(2×1) surface

2009 ◽  
Vol 255 (17) ◽  
pp. 7512-7516 ◽  
Author(s):  
J.X. Guo ◽  
L. Guan ◽  
F. Bian ◽  
Q. Li ◽  
B. Geng ◽  
...  
Keyword(s):  
First Principles ◽  
Hydrogen Molecule ◽  
First Principles Calculations ◽  
Molecule Adsorption

scholarly journals The Evaluation of Mg-Ga Compounds as Electrode Materials for Mg-Ion Batteries via Ab Initio Simulation

2021 ◽  
Author(s):  
Chao Song ◽  
Yuan Yuan ◽  
Dachong Gu ◽  
Tao Chen ◽  
Yuping Liu ◽  
...  
Keyword(s):  
First Principles ◽  
Anode Materials ◽  
Electrode Materials ◽  
High Capacity ◽  
Structure Evolution ◽  
Kinetic Properties ◽  
First Principles Calculations ◽  
Alloy Type ◽  
Magnesium Ion Batteries ◽  
Fast Ion

Abstract The Mg-Ga alloy-type electrode is one of the potential anode materials for Magnesium-ion batteries (MIBs). In this work, the thermodynamic, electrochemical and kinetic properties of Mg-Ga compounds, i.e. Mg2Ga5, MgGa2, MgGa, Mg2Ga and Mg5Ga2, have been systematically studied. Combining the first-principles calculations and charge-discharge experimental results, the structure evolution and voltage curves of Mg-Ga compounds are presented, where the Mg-Ga compounds show low voltages and high capacity up to 1922 mAh·g-1 with Mg5Ga2. Additionally, the diffusion barriers of Mg in Mg-Ga alloys are low, which is favorable for the fast ion-transmission and then good rate performance as anodes of MIBs.

scholarly journals Sc-Decorated Porous Graphene for High-Capacity Hydrogen Storage: First-Principles Calculations

Materials ◽  
2017 ◽  
Vol 10 (8) ◽  
pp. 894 ◽  
Author(s):  
Yuhong Chen ◽  
Jing Wang ◽  
Lihua Yuan ◽  
Meiling Zhang ◽  
Cairong Zhang
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
High Capacity ◽  
First Principles Calculations ◽  
Porous Graphene
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