Toward Site-Specific Interactions of nH2 (n = 1–4) with Ga12As12 Nanostructured for Hydrogen Storage Applications
Published 2023 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Toward Site-Specific Interactions of nH2 (n = 1–4) with Ga12As12 Nanostructured for Hydrogen Storage Applications
Authors
Keywords
-
Journal
Energy & Fuels
Volume 37, Issue 2, Pages 1353-1369
Publisher
American Chemical Society (ACS)
Online
2023-01-09
DOI
10.1021/acs.energyfuels.2c03481
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Encapsulating Metal-Organic-Framework Derived Nanocages into a Microcapsule for Shuttle Effect-Suppressive Lithium-Sulfur Batteries
- (2022) Jinyun Liu et al. Nanomaterials
- TM-doped Mg12O12 nano-cages for hydrogen storage applications: Theoretical study
- (2022) H.Y. Ammar et al. Results in Physics
- Meta-Hybrid Density Functional Theory Prediction of the Reactivity, Stability, and IGM of Azepane, Oxepane, Thiepane, and Halogenated Cycloheptane
- (2022) Tomsmith O. Unimuke et al. ACS Omega
- ZnC3-2D a new material for hydrogen reversible storage predicted by first-principles calculations
- (2022) J. Labrousse et al. Materials Today Communications
- Empowering hydrogen storage performance of B4C3 monolayer through decoration with lithium: A DFT study
- (2022) Rezvan Rahimi et al. Surfaces and Interfaces
- Computation Assisted Design and Prediction of Alkali-Metal-Centered B12N12 Nanoclusters for Efficient H2 Adsorption: New Hydrogen Storage Materials
- (2022) Muhammad Yasir Mehboob et al. JOURNAL OF CLUSTER SCIENCE
- Metal-Doped Al12N12X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation
- (2022) Hitler Louis et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Unravelling the adsorption performance of BN, AlN, GaN and InN 2D nanosheets towards the ciclopirox, 5-fluorouracil and nitrosourea for anticancer drug delivery motive: A DFT-D with QTAIM, PCM and COSMO investigations
- (2022) Tanvir Ahmed et al. Computational and Theoretical Chemistry
- Modeling of Al12N12, Mg12O12, Ca12O12, and C23N nanostructured as potential anode materials for sodium-ion battery
- (2022) Hitler Louis et al. JOURNAL OF SOLID STATE ELECTROCHEMISTRY
- Antibacterial potential of N-(2-furylmethylidene)-1, 3, 4-thiadiazole-2-amine: Experimental and theoretical investigations
- (2022) Izuagbe G. Osigbemhe et al. JOURNAL OF THE INDIAN CHEMICAL SOCIETY
- Trapping of CO, CO2, H2S, NH3, NO, NO2, and SO2 by polyoxometalate compound
- (2022) Mohsen Doust Mohammadi et al. Computational and Theoretical Chemistry
- Probing the Reactions of Thiourea (CH4N2S) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (C59X)
- (2022) Hitler Louis et al. ACS Omega
- Detection of Carbon, Sulfur, and Nitrogen Dioxide Pollutants with a 2D Ca12O12 Nanostructured Material
- (2022) Hitler Louis et al. ACS Omega
- Single crystal investigations, spectral analysis, DFT studies, antioxidants, and molecular docking investigations of novel hexaisothiocyanato chromate complex
- (2022) Jawher Makhlouf et al. JOURNAL OF MOLECULAR STRUCTURE
- Theoretical Framework for Encapsulation of Inorganic B12N12 Nanoclusters with Alkaline Earth Metals for Efficient Hydrogen Adsorption: A Step Forward toward Hydrogen Storage Materials
- (2021) Muhammad Ramzan Saeed Ashraf Janjua INORGANIC CHEMISTRY
- Molecular dynamics simulation of the Pb(II) coordination in biological media via cationic dummy atom models
- (2021) Iogann Tolbatov et al. THEORETICAL CHEMISTRY ACCOUNTS
- C7N6 monolayer as high capacity and reversible hydrogen storage media: A DFT study
- (2021) Song Hu et al. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
- Quantum chemical design of near‐infrared sensitive fused ring electron acceptors containing selenophene as π‐bridge for high‐performance organic solar cells
- (2021) Muhammad Yasir Mehboob et al. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
- A Theoretical Framework of Zinc-Decorated Inorganic Mg12O12 Nanoclusters for Efficient COCl2 Adsorption: A Step Forward toward the Development of COCl2 Sensing Materials
- (2021) Shahid Hussain et al. ACS Omega
- Hydrogen as an energy currency: Encapsulation of inorganic Ga12N12 with alkali metals for efficient H2 adsorption as hydrogen storage materials
- (2021) Muhammad Ramzan Saeed Ashraf Janjua JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
- Feasibility of pristine, Al-doped and Ga-doped Boron Nitride nanotubes for detecting SF4 gas: A DFT, NBO and QTAIM investigation
- (2020) Ebrahim Nemati-Kande et al. APPLIED SURFACE SCIENCE
- Carbon-Based Nanocages: Carbon-Based Nanocages: A New Platform for Advanced Energy Storage and Conversion (Adv. Mater. 27/2020)
- (2020) Qiang Wu et al. ADVANCED MATERIALS
- First Principles Calculation for Photocatalytic Activity of GaAs Monolayer
- (2020) Yilimiranmu Rouzhahong et al. Scientific Reports
- The adsorption of chlorofluoromethane on pristine and Ge-doped silicon carbide nanotube: a PBC-DFT, NBO, and QTAIM study
- (2020) Mohsen Doust Mohammadi et al. MOLECULAR SIMULATION
- Efficient tuning of triphenylamine-based donor materials for high-efficiency organic solar cells
- (2020) Sabir Ali Siddique et al. Computational and Theoretical Chemistry
- Investigation of structural, electronic and lattice dynamical properties of XNiH (X = Li, Na and K) perovskite type hydrides and their hydrogen storage applications
- (2019) Aysenur Gencer et al. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
- Recent progress in thermochemical techniques to produce hydrogen gas from biomass: A state of the art review
- (2019) Bhoopendra Pandey et al. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
- Co-doped graphene sheets as a novel adsorbent for hydrogen storage: DFT and DFT-D3 correction dispersion study
- (2018) Fatemeh Bakhshi et al. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
- Hydrogen storage by Ni-doped silicon carbide nanocage: A theoretical study
- (2018) Hamid Goudarziafshar et al. PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
- Magnetic Moment Controlling Desorption Temperature in Hydrogen Storage: A Case of Zirconium-Doped Graphene as a High Capacity Hydrogen Storage Medium
- (2017) A. Yadav et al. Journal of Physical Chemistry C
- Theoretical study of H 2 adsorption on metal-doped graphene sheets with nitrogen-substituted defects
- (2015) Dewei Rao et al. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
- Gas Phase Detection of the NH–P Hydrogen Bond and Importance of Secondary Interactions
- (2015) Kristian H. Møller et al. JOURNAL OF PHYSICAL CHEMISTRY A
- DFT, QTAIM, and NBO Study of Adsorption of Rare Gases into and on the Surface of Sulfur-Doped, Single-Wall Carbon Nanotubes
- (2015) Hossein Tavakol et al. Journal of Physical Chemistry C
- Ab initioinvestigations on planar (MgO)nclusters (n = 1–5) and their hydrogen adsorption behaviour
- (2015) Ambrish Kumar Srivastava et al. MOLECULAR SIMULATION
- Accurate and efficient linear scaling DFT calculations with universal applicability
- (2015) Stephan Mohr et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Hydrogen storage: Materials, methods and perspectives
- (2015) Saba Niaz et al. RENEWABLE & SUSTAINABLE ENERGY REVIEWS
- The analysis of electronic structures, adsorption properties, NBO, QTAIM and NMR parameters of the adsorbed hydrogen sulfide on various sites of the outer surface of aluminum phosphide nanotube: a DFT study
- (2015) Maryam Zaboli et al. STRUCTURAL CHEMISTRY
- Structure of helicoptering H 2 molecules on MgO(001)
- (2015) David B. Jack et al. SURFACE SCIENCE
- A review of the substrates used in microbial electrolysis cells (MECs) for producing sustainable and clean hydrogen gas
- (2014) Abudukeremu Kadier et al. RENEWABLE ENERGY
- Are Solvent and Dispersion Effects Crucial in Olefin Polymerization DFT Calculations? Some Insights from Propylene Coordination and Insertion Reactions with Group 3 and 4 Metallocenes
- (2014) Ludovic Castro et al. ACS Catalysis
- Ti-coated BC2N nanotubes as hydrogen storage materials
- (2013) Seifollah Jalili et al. CANADIAN JOURNAL OF CHEMISTRY
- Density functional theory calculations of hydrogen adsorption on Ti-, Zn-, Zr-, Al-, and N-doped and intrinsic graphene sheets
- (2013) Hong-ping Zhang et al. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
- Review of hydrogen storage techniques for on board vehicle applications
- (2013) D.J. Durbin et al. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
- Detection of phosgene by Sc-doped BN nanotubes: A DFT study
- (2012) Javad Beheshtian et al. SENSORS AND ACTUATORS B-CHEMICAL
- Ab initio and periodic DFT investigation of hydrogen storage on light metal-decorated MOF-5
- (2011) Mudit Dixit et al. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
- Multiwfn: A multifunctional wavefunction analyzer
- (2011) Tian Lu et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Electronic structure, molecular electrostatic potential and hydrogen bonding in DMSO–X complexes (X=ethanol, methanol and water)
- (2011) Nilesh R. Dhumal SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
- Structure and Properties of (GaAs)n Clusters
- (2010) G. L. Gutsev et al. Journal of Computational and Theoretical Nanoscience
- D2 layers on MgO(001): Simulation study
- (2009) J.N. Dawoud et al. APPLIED SURFACE SCIENCE
- DFT Study of the Hydrogen Spillover Mechanism on Pt-Doped Graphite
- (2009) George M. Psofogiannakis et al. Journal of Physical Chemistry C
- Electronic Structure and Unusual Exchange Splitting in the Spin-Density-Wave State of theBaFe2As2Parent Compound of Iron-Based Superconductors
- (2009) L. X. Yang et al. PHYSICAL REVIEW LETTERS
- Hydrogen nexus in a sustainable energy future
- (2008) A. Sartbaeva et al. Energy & Environmental Science
- Effects of ionic strength and mobile phase pH on the binding orientation of lysozyme on different ion-exchange adsorbents
- (2008) Florian Dismer et al. JOURNAL OF CHROMATOGRAPHY A
- Optical Properties of (GaAs)nClusters (n= 2−16)
- (2008) G. L. Gutsev et al. JOURNAL OF PHYSICAL CHEMISTRY A
Publish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn MoreCreate your own webinar
Interested in hosting your own webinar? Check the schedule and propose your idea to the Peeref Content Team.
Create Now