First principles guide to tune h-BN nanostructures as superior light-element-based hydrogen storage materials: role of the bond exchange spillover mechanism

Physical origins of weak H2 binding on carbon nanostructures: Insight from ab initio studies of chemically functionalized graphene nanoribbons

(2014) Kanchan Ulman et al.   JOURNAL OF CHEMICAL PHYSICS

Water-Mediated Cooperative Migration of Chemisorbed Hydrogen on Graphene

(2014) Yufeng Zhao et al.   PHYSICAL REVIEW LETTERS

Doped h-BN monolayer as efficient noble metal-free catalysts for CO oxidation: the role of dopant and water in activity and catalytic de-poisoning

(2014) S. Sinthika et al.   Journal of Materials Chemistry A

Oxygen-doped boron nitride nanosheets with excellent performance in hydrogen storage

(2014) Weiwei Lei et al.   Nano Energy

High capacity reversible hydrogen storage by metallo-carbohedrenes: An ab initio molecular dynamics simulation study

(2013) S. Banerjee et al.   APPLIED PHYSICS LETTERS

Small Pd cluster adsorbed double vacancy defect graphene sheet for hydrogen storage: A first-principles study

(2013) D. Sen et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Hydrogen storage by metalized silicene and silicane

(2013) Jing Wang et al.   JOURNAL OF APPLIED PHYSICS

Theoretical prediction of hydrogen storage on Li-decorated boron nitride atomic chains

(2013) Yusheng Wang et al.   JOURNAL OF APPLIED PHYSICS

Hydrogen Adsorption of Mg-Doped Graphene Oxide: A First-Principles Study

(2013) Chu Chen et al.   Journal of Physical Chemistry C

First-principles study of hydrogen storage on Ti (Sc)-decorated boron-carbon-nitride sheet

(2012) Nahong Song et al.   APPLIED SURFACE SCIENCE

Remarkable Hydrogen Storage Capacity In Li-Decorated Graphyne: Theoretical Predication

(2012) Yanhua Guo et al.   Journal of Physical Chemistry C

First-Principles Identification of Iodine Exchange Mechanism in Iodide Ionic Liquid

(2012) Ranjit Thapa et al.   Journal of Physical Chemistry Letters

Prospects for hydrogen storage in graphene

(2012) Valentina Tozzini et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Stability of hydrogenation states of graphene and conditions for hydrogen spillover

(2012) Sang Soo Han et al.   PHYSICAL REVIEW B

Transition-metal dispersion on carbon-doped boron nitride nanostructures: Applications for high-capacity hydrogen storage

(2012) Ming Chen et al.   PHYSICAL REVIEW B

Interferents for hydrogen storage on a graphene sheet decorated with nickel: A DFT study

(2011) A. Sigal et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Theoretical Prediction of Hydrogen Storage on ZnO Sheet

(2011) H. Si et al.   Journal of Physical Chemistry C

DFT Study of Hydrogen Storage by Spillover on Graphene with Boron Substitution

(2011) Hong-Yu Wu et al.   Journal of Physical Chemistry C

Hydrogen storage in Al and Ti dispersed on graphene with boron substitution: First-principles calculations

(2010) Hong-Lae Park et al.   COMPUTATIONAL MATERIALS SCIENCE

Atom-by-atom structural and chemical analysis by annular dark-field electron microscopy

(2010) Ondrej L. Krivanek et al.   NATURE

Accuracy of density functional theory methods for weakly bonded systems: The case of dihydrogen binding on metal centers

(2010) Y. Y. Sun et al.   PHYSICAL REVIEW B

Electric field enhanced hydrogen storage on polarizable materials substrates

(2010) J. Zhou et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Carbon doped boron nitride cages as competitive candidates for hydrogen storage materials

(2009) H. Y. Wu et al.   CHEMICAL COMMUNICATIONS

Hydrogen storage in metal–organic frameworks

(2009) Leslie J. Murray et al.   CHEMICAL SOCIETY REVIEWS

Al doped graphene: A promising material for hydrogen storage at room temperature

(2009) Z. M. Ao et al.   JOURNAL OF APPLIED PHYSICS

First-Principles Studies of Metal-Dispersed Graphene Fragments for Hydrogen Storage

(2009) Seung-Hoon Jhi et al.   JOURNAL OF THE KOREAN PHYSICAL SOCIETY

Crossover between multipole Coulomb and Kubas interactions in hydrogen adsorption on metal-graphene complexes

(2009) Gyubong Kim et al.   PHYSICAL REVIEW B

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS