Skip to main content
U.S. Department of Energy
Office of Scientific and Technical Information

Computational Investigation of Metal Oxides as Candidate Hydrogen Storage Materials

Journal Article · · Journal of Physical Chemistry. C
 [1];  [2];  [3]
  1. Department of Chemistry, Northwestern University, 2145 Sheridan Road, Evanston, Illinois60208, United States; OSTI
  2. Department of Chemical and Biological Engineering, Northwestern University, 2145 Sheridan Road, Evanston, Illinois60208, United States
  3. Department of Chemistry, Northwestern University, 2145 Sheridan Road, Evanston, Illinois60208, United States

Not provided.

Research Organization:
Northwestern Univ., Evanston, IL (United States); Univ. of California, Oakland, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
FG02-08ER15967; AC02-05CH11231
OSTI ID:
2419254
Journal Information:
Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 44 Vol. 126; ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

References (54)

Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials journal February 2012
Structure and Thermodynamics of H‐Insertion in Mo(W)‐Oxides journal August 1986
The atomic simulation environment—a Python library for working with atoms journal June 2017
Special points for Brillouin-zone integrations journal June 1976
Hydrogen Storage Technologies for Future Energy Systems journal June 2017
Adsorption properties of the tetragonal P4/nmm WO3 (100) surface toward molecules involved in the hydration of ethylene journal March 2019
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis journal February 2013
Density Functional Theory Modeling of MnO 2 Polymorphs as Cathodes for Multivalent Ion Batteries journal March 2018
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation journal July 2013
Projector augmented-wave method journal December 1994
Diffusion versus Desorption: Complex Behavior of H Atoms on an Oxide Surface journal February 2008
Structural and Electronic Properties of Lithiated SnO2. A Periodic DFT Study journal July 2012
High capacity hydrogenstorage materials: attributes for automotive applications and techniques for materials discovery journal January 2010
Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool journal December 2009
Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials journal January 2016
Mechanism of Hydrogen Spillover on WO 3 (001) and Formation of H x WO 3 ( x = 0.125, 0.25, 0.375, and 0.5) journal December 2013
Benchmark Study of Hydrogen Storage in Metal–Organic Frameworks under Temperature and Pressure Swing Conditions journal February 2018
VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code journal October 2021
A grid-based Bader analysis algorithm without lattice bias journal January 2009
Predicting the Energetics of Hydrogen Intercalation in Metal Oxides Using Acid–Base Properties journal September 2020
DFT Study of Hydrogen Adsorption On the Monoclinic WO 3 (001) Surface journal May 2012
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
Structural Relaxation Made Simple journal October 2006
An overview of industrial uses of hydrogen journal July 1998
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal April 2010
Band gap engineering of MnO 2 through in situ Al-doping for applicable pseudocapacitors journal January 2016
Systematic Modulation of Quantum (Electron) Tunneling Behavior by Atomic Layer Deposition on Nanoparticulate SnO 2 and TiO 2 Photoanodes journal October 2013
An assessment of strategies for the development of solid-state adsorbents for vehicular hydrogen storage journal January 2018
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data journal October 2011
Alkaline-earth metal-oxide overlayers on TiO2: application toward CO2 photoreduction journal January 2016
Hydrogen-storage materials for mobile applications journal November 2001
Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology journal January 2016
Perspective: Treating electron over-delocalization with the DFT+U method journal June 2015
Hydrogen:  An Overview journal October 2007
Extrinsic Dopant Effects on Oxygen Vacancy Formation Energies in ZrO2 with Implication for Memristive Device Performance journal March 2019
Inorganic “Conductive Glass” Approach to Rendering Mesoporous Metal–Organic Frameworks Electronically Conductive and Chemically Responsive journal August 2018
Application of Electrochemical Quartz Crystal Microbalance Technique to Hydrogen/Lithium Insertion into MnO2/LiCoO2 Electrode in Aqueous/Non-aqueous Solution journal March 1998
Hydrogen Absorption and Diffusion in Bulk α-MoO 3 journal April 2009
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
The Basics of Electronic Structure Theory for Periodic Systems journal March 2019
Quantifying Temperature Dependence of Electronic Band Gaps and Optical Properties in SnO 2 and SnO via First-Principles Simulations journal October 2021
Quantifying Support Interactions and Reactivity Trends of Single Metal Atom Catalysts over TiO 2 journal October 2018
Turning a Nonreducible into a Reducible Oxide via Nanostructuring: Opposite Behavior of Bulk ZrO 2 and ZrO 2 Nanoparticles Toward H 2 Adsorption journal July 2016
21st Century’s energy: Hydrogen energy system journal July 2008
DFT+U Study of Properties of MoO 3 and Hydrogen Adsorption on MoO 3 (010) journal November 2012
Nanostructured Metal Hydrides for Hydrogen Storage journal October 2018
Effect of the damping function in dispersion corrected density functional theory journal March 2011
Introducing DDEC6 atomic population analysis: part 4. Efficient parallel computation of net atomic charges, atomic spin moments, bond orders, and more journal January 2018
Energetics of the Nanocrystalline Titanium Dioxide/Aqueous Solution Interface:  Approximate Conduction Band Edge Variations between H 0 = −10 and H - = +26 journal June 1999
Generalized Gradient Approximation Made Simple journal October 1996
Toward reliable density functional methods without adjustable parameters: The PBE0 model journal April 1999
Ultrafast hydrogen-ion storage in MoO3 nanoribbons journal October 2020
PyProcar: A Python library for electronic structure pre/post-processing journal June 2020
Bond Dissociation Energies of Organic Molecules journal April 2003