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

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

doi:10.1039/b617927d

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

Solid-state reactions and hydrogen storage in magnesium mixed with various elements by high-pressure torsion: experiments and first-principles calculations

RSC Advances ◽

10.1039/c5ra23728a ◽

2016 ◽

Vol 6 (14) ◽

pp. 11665-11674 ◽

Cited By ~ 10

Author(s):

Hoda Emami ◽

Kaveh Edalati ◽

Aleksandar Staykov ◽

Toshifumi Hongo ◽

Hideaki Iwaoka ◽

...

Keyword(s):

High Pressure ◽

Solid State ◽

Hydrogen Storage ◽

First Principles ◽

High Pressure Torsion ◽

Solid State Reactions ◽

First Principles Calculations ◽

Hydrogen Storage Materials ◽

Storage Materials

The HPT technique is effective in synthesizing Mg-based hydrogen storage materials and improving the air resistivity and hydrogenation properties.

Download Full-text

First-Principles Calculations of Structural, Elastic, Electronic, and Optical Properties of Perovskite-type KMgH3Crystals: Novel Hydrogen Storage Material

The Journal of Physical Chemistry B ◽

10.1021/jp111382h ◽

2011 ◽

Vol 115 (12) ◽

pp. 2836-2841 ◽

Cited By ~ 29

Author(s):

Ali H. Reshak ◽

Mikhail Y. Shalaginov ◽

Yasir Saeed ◽

I. V. Kityk ◽

S. Auluck

Keyword(s):

Optical Properties ◽

Hydrogen Storage ◽

First Principles ◽

First Principles Calculations ◽

Hydrogen Storage Material ◽

Storage Material ◽

Electronic And Optical Properties ◽

Perovskite Type

Download Full-text

First principles calculations of hydrogen storage on Cu and Pd-decorated graphene

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2016.07.147 ◽

2016 ◽

Vol 41 (39) ◽

pp. 17652-17656 ◽

Cited By ~ 39

Author(s):

Aditya Choudhary ◽

Linu Malakkal ◽

Ravi Kiran Siripurapu ◽

Barbara Szpunar ◽

Jerzy Szpunar

Keyword(s):

Hydrogen Storage ◽

First Principles ◽

First Principles Calculations

Download Full-text

Hydrogen storage of Mg 1− x M x H 2 ( M = Ti, V, Fe) studied using first-principles calculations

Chinese Physics B ◽

10.1088/1674-1056/21/9/097501 ◽

2012 ◽

Vol 21 (9) ◽

pp. 097501 ◽

Cited By ~ 20

Author(s):

M. Bhihi ◽

M. Lakhal ◽

H. Labrim ◽

A. Benyoussef ◽

A. El Kenz ◽

...

Keyword(s):

Hydrogen Storage ◽

First Principles ◽

First Principles Calculations

Download Full-text

Remarkable Hydrogen Storage on Beryllium Oxide Clusters: First-Principles Calculations

The Journal of Physical Chemistry C ◽

10.1021/jp4109943 ◽

2014 ◽

Vol 118 (31) ◽

pp. 17200-17204 ◽

Cited By ~ 30

Author(s):

Ravindra Shinde ◽

Meenakshi Tayade

Keyword(s):

Hydrogen Storage ◽

First Principles ◽

Beryllium Oxide ◽

First Principles Calculations

Download Full-text

First-principles calculations of crystal and electronic structures and thermodynamic stabilities of La–Ni–H, La–Ni–Al–H and La–Ni–Al–Mn–H hydrogen storage compounds

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2016.05.172 ◽

2016 ◽

Vol 41 (28) ◽

pp. 12194-12204 ◽

Cited By ~ 4

Author(s):

Guoliang Liu ◽

Demin Chen ◽

Yuanming Wang ◽

Ke Yang

Keyword(s):

Hydrogen Storage ◽

First Principles ◽

Electronic Structures ◽

First Principles Calculations ◽

Storage Compounds

Download Full-text

First Principles Calculations of Hydrogen Storage on Calcium-Decorated, Boron-Doped Bilayer Graphene

Journal of Materials Science and Chemical Engineering ◽

10.4236/msce.2018.611001 ◽

2018 ◽

Vol 06 (11) ◽

pp. 1-12

Author(s):

Xiaojing Zhu

Keyword(s):

Hydrogen Storage ◽

First Principles ◽

Bilayer Graphene ◽

First Principles Calculations ◽

Boron Doped

Download Full-text