☆ 4.7 Article

Computational exploration of graphyne and graphdiyne decorated with OLi3 as potential hydrogen storage candidates

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2023)

Related references

Note: Only part of the references are listed.

Article Energy & Fuels

Hydrogenation of N-ethylcarbazole with Hydrogen-Methane mixtures for hydrogen storage

Hu Liu et al.

Summary: Hydrogen is a clean and efficient energy carrier, but its low density and small molecules pose challenges in terms of storage and transportation. The use of liquid organic hydrogen carrier (LOHC) technology allows for safe hydrogen storage through reversible chemical reactions with catalysts. This study conducted selective hydrogenation reactions of N-ethylcarbazole (NEC) to achieve separation and storage of hydrogen-rich raw gas from natural gas steam reforming.

FUEL (2023)

Add to Collection

Article Chemistry, Physical

High capacity hydrogen storage on zirconium decorated g-graphyne: A systematic first-principles study

Mukesh Singh et al.

Summary: In this study, the hydrogen-storage properties of Zr-decorated g-graphyne monolayer were investigated using Density Functional Theory (DFT). The results predict that each Zr atom can adsorb up to seven H2 molecules with a hydrogen gravimetric density of 7.95 wt% and a desorption temperature of 574 K, making it suitable for fuel-cell applications. The strong attachment between decorated Zr atom and graphyne sheet is due to charge transfer, while hydrogen molecules adsorb on Zr decorated graphyne through Kubas type of interactions. The stability of Zr+g-graphyne was confirmed through ab-initio molecular dynamics simulations. Overall, these findings suggest that Zr functionalized on g-graphyne could be a promising solid-state hydrogen storage material.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2023)

Add to Collection

Article Chemistry, Physical

High-capacity reversible hydrogen storage in scandium decorated holey graphyne: Theoretical perspectives

Vikram Mahamiya et al.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2022)

Add to Collection

Review Thermodynamics

Laser processing of graphene and related materials for energy storage: State of the art and future prospects

Rajesh Kumar et al.

Summary: This review summarizes recent studies on laser-assisted synthesis and modification of graphene-based materials, as well as their application as electrodes for supercapacitors and batteries. It provides an overview of the physical properties of graphene and different types of laser processing operations, with a detailed discussion on the practical uses of laser techniques for fabricating electrode materials.

PROGRESS IN ENERGY AND COMBUSTION SCIENCE (2022)

Add to Collection

Article Chemistry, Physical

Hydrogen storage on superalkali NLi4 decorated β12-borophene: A first principles insights

Yafei Zhang et al.

Summary: The hydrogen storage properties of NLi4 decorated beta(12)-borophene were investigated using density functional calculations. NLi4 can stably anchor on the surface of beta(12)-borophene due to its strong binding energy. The decorated material shows high hydrogen uptake density and ideal adsorption energy, surpassing the target set by the U.S. Department of Energy.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2022)

Add to Collection

Article Chemistry, Physical

DFT study of OLi3 and MgF3 doped boron nitride with enhanced nonlinear optical behavior

Saqib Shafiq et al.

Summary: The electrical and optical properties of superalkali and superhalogen doped boron nitride nanocage were investigated. The study found that the doped nanocage showed higher optical polarizability and hyperpolarizability, as well as decreased energy bandgap. Among the different combinations, MgF3 and OLi3 doped with B12N10 exhibited the most reliable properties with enhanced optical polarizability. These findings are significant for the design of efficient nonlinear optical materials.

JOURNAL OF MOLECULAR STRUCTURE (2022)

Add to Collection

Article Nanoscience & Nanotechnology

An Ab-initio study of the Y decorated 2D holey graphyne for hydrogen storage application

Mukesh Singh et al.

Summary: This study explores the application of yttrium decorated ultra porous, two-dimensional holey-graphyne for hydrogen storage. The simulations show that the material can adsorb a high amount of hydrogen and has a high gravimetric hydrogen weight percentage, as well as suitable binding energy and desorption temperature. Therefore, yttrium doped holey graphyne is a promising material for fabricating high-capacity hydrogen storage devices.

NANOTECHNOLOGY (2022)

Add to Collection

Article Chemistry, Physical

Pd3P nanoparticles decorated P-doped graphene for high hydrogen storage capacity and stable hydrogen adsorption-desorption performance

Chaonan Jin et al.

Summary: The emergence of graphene provides new possibilities for the development of hydrogen storage materials. In this study, a Pd3P nanoparticles decorated P-doped graphene material with high gravimetric density of hydrogen storage was successfully synthesized. It exhibits both physical and chemical adsorption mechanisms, and shows stable structure and reversible hydrogen storage capacity after multiple cycles.

NANO ENERGY (2022)

Add to Collection

Article Chemistry, Physical

Hydrogen Spillover and Storage on Graphene with Single-Site Ti Catalysts

Jhih-Wei Chen et al.

Summary: In this study, the role of single-site Ti catalysts on graphene for hydrogen spillover and storage was investigated using synchrotron-radiation-based methods. It was found that with increasing Ti deposition and exposure to hydrogen gas, Ti atoms agglomerate to form nanocluster catalysts and covalent hydrogen bonding is formed on graphene. This provides a strategy for the rational design of carbon-supported single-site catalysts.

ACS ENERGY LETTERS (2022)

Add to Collection

Article Nanoscience & Nanotechnology

Ultrahigh hydrogen storage capacity of holey graphyne

Yan Gao et al.

Summary: Holey graphyne is a promising material for energy storage with high hydrogen storage capacity when modified by Li metal atoms. The polarization mechanism originates from the electric field induced by both the ionic Li atoms and the weak polarized H-2 molecules. The desorption mechanism of adsorbed H-2 molecules is thoroughly investigated using a kinetic AIMD method.

NANOTECHNOLOGY (2021)

Add to Collection

Article Chemistry, Physical

Superalkali NLi4 decorated graphene: A promising hydrogen storage material with high reversible capacity at ambient temperature

Hao Qi et al.

Summary: This paper investigates the decoration of superalkali NLi4 on graphene and its hydrogen storage properties using first principles calculations. The results show that NLi4 can be stably anchored on graphene, providing more adsorption sites for hydrogen. Each NLi4 unit can adsorb up to 10 H2 molecules, with high reversible storage capacities suitable for ambient temperature hydrogen storage.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2021)

Add to Collection

Article Chemistry, Physical

Computational evaluation of superalkali-decorated graphene nanoribbon as advanced hydrogen storage materials

Peng Gao et al.

Summary: This study demonstrates that homo superalkali NM4 clusters with high tetrahedral geometry can be used to develop high-performance hydrogen storage materials. By decorating NLi4 clusters onto 1D graphene nanoribbons, the electronic charges on Li atoms were successfully transferred to the monolayer, leading to polarization of adsorbed hydrogen molecules and enhanced electrostatic interactions. This novel material has a hydrogen storage capacity of up to 11.2 wt %, surpassing the target value of 5.5 wt % set by the U.S. Department of Energy.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2021)

Add to Collection

Article Chemistry, Physical

Density functional theory study on hydrogen storage capacity of yttrium decorated graphyne nanotube

Yang Liu et al.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2020)

Add to Collection

Article Biochemical Research Methods

Theoretical study on novel superalkali doped graphdiyne complexes: Unique approach for the enhancement of electronic and nonlinear optical response

Naveen Kosar et al.

JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2020)

Add to Collection

Article Chemistry, Physical

Potassium decorated γ-graphyne as hydrogen storage medium: Structural and electronic properties

Masoumeh Shams et al.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2019)

Add to Collection

Review Chemistry, Multidisciplinary

Recent Progress on the Design, Characterization, and Application of Superalkalis

Wei-Ming Sun et al.

CHEMISTRY-A EUROPEAN JOURNAL (2019)

Add to Collection

Article Chemistry, Physical

Theoretical study on design of novel superalkalis doped graphdiyne: A new donor-acceptor (D-π-A) strategy for enhancing NLO response

Kiran Shehzadi et al.

APPLIED SURFACE SCIENCE (2019)

Add to Collection

Article Chemistry, Physical

Lithium and calcium decorated triphenylene-graphdiyne as potential high-capacity hydrogen storage medium: A first-principles prediction

Yunhui Wang et al.

APPLIED SURFACE SCIENCE (2019)

Add to Collection

Article Chemistry, Physical

Effect of boron substitution on hydrogen storage in Ca/DCV graphene: A first-principle study

Esra Eroglu et al.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2019)

Add to Collection

Article Chemistry, Physical

Stabilized Li-decoration and enhanced hydrogen storage on reduced graphene oxides

Dan Luo et al.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2019)

Add to Collection

Article Chemistry, Physical

Synthesis of γ-graphyne by mechanochemistry and its electronic structure

Qiaodan Li et al.

CARBON (2018)

Add to Collection

Article Chemistry, Physical

Hydrogen storage property of alkali and alkaline-earth metal atoms decorated C-24 fullerene: A DFT study

Yafei Zhang et al.

CHEMICAL PHYSICS (2018)

Add to Collection

Article Chemistry, Physical

Calcium-decorated graphdiyne as a high hydrogen storage medium: Evaluation of the structural and electronic properties

Maryam Ebadi et al.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2018)

Add to Collection

Article Chemistry, Multidisciplinary

Hydrogen Storage on Li Coated BC3 Honeycomb Sheet

Yafei Zhang et al.

CHINESE JOURNAL OF CHEMISTRY (2017)

Add to Collection

Article Chemistry, Physical

Enhanced hydrogen storage on Li-doped defective graphene with B substitution: A DFT study

Yanan Zhou et al.

APPLIED SURFACE SCIENCE (2017)

Add to Collection

Article Chemistry, Physical

Li-decorated graphyne as high-capacity hydrogen storage media: First-principles plane wave calculations

B. Xu et al.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2014)

Add to Collection

Article Chemistry, Physical

Li decorated 6,6,12-graphyne: A new star for hydrogen storage material

Jinlian Lu et al.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2014)

Add to Collection

Article Chemistry, Physical

Hydrogen storage in porous graphene with Al decoration

Zhimin Ao et al.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2014)

Add to Collection

Article Chemistry, Physical

Hydrogen storage using Na-decorated graphyne and its boron nitride analog

Yang Liu et al.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2014)

Add to Collection

Article Chemistry, Physical

Theoretical study of substitution effect in superalkali OM3 (M = Li, Na, K)

Jing Tong et al.

CHEMICAL PHYSICS LETTERS (2013)

Add to Collection

Article Chemistry, Inorganic & Nuclear

Calcium-decorated graphyne nanotubes as promising hydrogen storage media: A first-principles study

Yu Sheng Wang et al.

JOURNAL OF SOLID STATE CHEMISTRY (2013)

Add to Collection

Article Chemistry, Physical

Thermodynamically Stable Calcium-Decorated Graphyne as a Hydrogen Storage Medium

Ho Jun Hwang et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2012)

Add to Collection

Article Chemistry, Physical

The electric field as a novel switch for uptake/release of hydrogen for storage in nitrogen doped graphene

Z. M. Ao et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)

Add to Collection

Article Chemistry, Physical

Hydrogen Adsorption on Eu/SWCNT Systems: A DFT Study

Z. W. Zhang et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2010)

Add to Collection

Article Chemistry, Physical

Enhanced Hydrogen Storage on Li-Dispersed Carbon Nanotubes

W. Liu et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2009)

Add to Collection

Article Materials Science, Multidisciplinary

Functionalization of carbon-based nanostructures with light transition-metal atoms for hydrogen storage

E. Durgun et al.

PHYSICAL REVIEW B (2008)

Add to Collection

Article Physics, Multidisciplinary

Transition-metal-ethylene complexes as high-capacity hydrogen-storage media

E. Durgun et al.

PHYSICAL REVIEW LETTERS (2006)

Add to Collection

Article Chemistry, Physical

Synthesis and Raman characterization of boron-doped single-walled carbon nanotubes

K McGuire et al.

CARBON (2005)

Add to Collection

Article Materials Science, Multidisciplinary

Diffusion of H2 adsorbed on single-walled carbon nanotubes -: art. no. 205409

DG Narehood et al.

PHYSICAL REVIEW B (2003)

Add to Collection

Article Chemistry, Physical

Interaction of molecular and atomic hydrogen with (5,5) and (6,6) single-wall carbon nanotubes

JS Arellano et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

Add to Collection

© Peeref 2019-2024. All rights reserved.