Large-Scale Screening of Metal Hydride Mixtures for High-Capacity Hydrogen Storage from First-Principles Calculations

Sudhakar V. Alapati; J. Karl Johnson; David S. Sholl

doi:10.1021/jp800630s

Large-Scale Screening of Metal Hydride Mixtures for High-Capacity Hydrogen Storage from First-Principles Calculations

The Journal of Physical Chemistry C ◽

10.1021/jp800630s ◽

2008 ◽

Vol 112 (14) ◽

pp. 5258-5262 ◽

Cited By ~ 94

Author(s):

Sudhakar V. Alapati ◽

J. Karl Johnson ◽

David S. Sholl

Keyword(s):

Hydrogen Storage ◽

Metal Hydride ◽

First Principles ◽

Large Scale ◽

High Capacity ◽

First Principles Calculations ◽

Large Scale Screening

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Large-scale screening of metal hydrides for hydrogen storage from first-principles calculations based on equilibrium reaction thermodynamics

Physical Chemistry Chemical Physics ◽

10.1039/c0cp02950e ◽

2011 ◽

Vol 13 (15) ◽

pp. 7218 ◽

Cited By ~ 26

Author(s):

Ki Chul Kim ◽

Anant D. Kulkarni ◽

J. Karl Johnson ◽

David S. Sholl

Keyword(s):

Hydrogen Storage ◽

First Principles ◽

Large Scale ◽

Metal Hydrides ◽

First Principles Calculations ◽

Equilibrium Reaction ◽

Reaction Thermodynamics ◽

Large Scale Screening

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Comment on the paper titled“Two-dimensional Sc2C: A reversible and high capacity hydrogen storage material predicted by first-principles calculations” by Hu et al., International Journal of Hydrogen Energy, 2014; 69, 1–4

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2019.12.108 ◽

2020 ◽

Vol 45 (11) ◽

pp. 7254-7256 ◽

Cited By ~ 1

Author(s):

Archa Santhosh ◽

P. Ravindran

Keyword(s):

Hydrogen Storage ◽

First Principles ◽

High Capacity ◽

Hydrogen Energy ◽

Two Dimensional ◽

First Principles Calculations ◽

Hydrogen Storage Material ◽

Storage Material

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Calcium-decorated carbon nanotubes for high-capacity hydrogen storage: First-principles calculations

Physical Review B ◽

10.1103/physrevb.80.115412 ◽

2009 ◽

Vol 80 (11) ◽

Cited By ~ 120

Author(s):

Hoonkyung Lee ◽

Jisoon Ihm ◽

Marvin L. Cohen ◽

Steven G. Louie

Keyword(s):

Carbon Nanotubes ◽

Hydrogen Storage ◽

First Principles ◽

High Capacity ◽

First Principles Calculations

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

Materials ◽

10.3390/ma10080894 ◽

2017 ◽

Vol 10 (8) ◽

pp. 894 ◽

Cited By ~ 12

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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Using First Principles Calculations to Identify New Destabilized Metal Hydride Reactions for Reversible Hydrogen Storage.

ChemInform ◽

10.1002/chin.200725002 ◽

2007 ◽

Vol 38 (25) ◽

Author(s):

Sudhakar V. Alapati ◽

J. Karl Johnson ◽

David S. Sholl

Keyword(s):

Hydrogen Storage ◽

Metal Hydride ◽

First Principles ◽

First Principles Calculations

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Large-Scale Screening of Interface Parameters in the WC/W System Using Classical Force Field and First-Principles Calculations

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.0c11485 ◽

2021 ◽

Vol 125 (6) ◽

pp. 3631-3639

Author(s):

Emil Edin ◽

Andreas Blomqvist ◽

Wei Luo ◽

Rajeev Ahuja

Keyword(s):

Force Field ◽

First Principles ◽

Large Scale ◽

First Principles Calculations ◽

Interface Parameters ◽

Large Scale Screening

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Iron-Decorated, Functionalized Metal Organic Framework for High-Capacity Hydrogen Storage: First-Principles Calculations

The Journal of Physical Chemistry C ◽

10.1021/jp101346y ◽

2010 ◽

Vol 114 (33) ◽

pp. 14276-14280 ◽

Cited By ~ 23

Author(s):

Moon-Hyun Cha ◽

Manh Cuong Nguyen ◽

Yea-Lee Lee ◽

Jino Im ◽

Jisoon Ihm

Keyword(s):

Hydrogen Storage ◽

First Principles ◽

Metal Organic Framework ◽

High Capacity ◽

First Principles Calculations ◽

Metal Organic ◽

Organic Framework

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Two-dimensional Sc2C: A reversible and high-capacity hydrogen storage material predicted by first-principles calculations

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2014.05.037 ◽

2014 ◽

Vol 39 (20) ◽

pp. 10606-10612 ◽

Cited By ~ 92

Author(s):

Qianku Hu ◽

Haiyan Wang ◽

Qinghua Wu ◽

Xiaotao Ye ◽

Aiguo Zhou ◽

...

Keyword(s):

Hydrogen Storage ◽

First Principles ◽

High Capacity ◽

Two Dimensional ◽

First Principles Calculations ◽

Hydrogen Storage Material ◽

Storage Material

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Using first principles calculations to identify new destabilized metal hydride reactions for reversible hydrogen storage

Physical Chemistry Chemical Physics ◽

10.1039/b617927d ◽

2007 ◽

Vol 9 (12) ◽

pp. 1438 ◽

Cited By ~ 151

Author(s):

Sudhakar V. Alapati ◽

J. Karl Johnson ◽

David S. Sholl

Keyword(s):

Hydrogen Storage ◽

Metal Hydride ◽

First Principles ◽

First Principles Calculations

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Responses to comments on the paper “Two-dimensional Sc2C: A reversible and high capacity hydrogen storage material predicted by first-principles calculations”

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2019.12.128 ◽

2020 ◽

Vol 45 (11) ◽

pp. 7257-7262

Author(s):

Qianku Hu ◽

Qinghua Wu ◽

Libo Wang ◽

Aiguo Zhou

Keyword(s):

Hydrogen Storage ◽

First Principles ◽

High Capacity ◽

Two Dimensional ◽

First Principles Calculations ◽

Hydrogen Storage Material ◽

Storage Material

Download Full-text