Hydrogen adsorption on lithium clusters coordinated to a gC3N4 cavity

Article Chemistry, Physical

Coordination of molecular hydrogen to alkali metal pentalenide complexes

Sharity Morales-Meza et al.

Summary: The study investigated the adsorption energies of Pentalene and alkali elements on hydrogen molecules, demonstrating varying capacities among different complexes. Temperature was found to influence the adsorption process as well.

CHEMICAL PHYSICS LETTERS (2022)

添加到收藏夹

Article Materials Science, Multidisciplinary

Li-doped fullerene pillared graphene nanocomposites for enhancing hydrogen storage: A computational study

Celal Utku Deniz et al.

Summary: The study investigated the hydrogen physisorption performance of lithium-doped fullerene pillared graphene nanocomposites using GCMC simulations. Results showed that the hydrogen adsorption performance could be significantly enhanced with appropriate doping ratios and types of fullerenes, especially at low temperature or pressure conditions. Furthermore, lithium doping was found to greatly improve the excess hydrogen storage capacity of FPGNs at ambient temperature.

COMPUTATIONAL MATERIALS SCIENCE (2021)

添加到收藏夹

Article Chemistry, Physical

Remarkable improvement in hydrogen storage capabilities of graphitic carbon nitride nanosheets under selected transition metal embedding: A DFT study

Aziz Habibi-Yangjeh et al.

Summary: DFT computations were used to investigate the adsorption performance of hydrogen molecules over transition metals embedded graphitic carbon nitride, showing that Os-embedded gCN has superior interaction with H-2 molecules. The maximum storage number of adsorbed H-2 molecules was found to be 6. Adsorption of H-2 molecules converted the semi-conductive behavior of the systems to a conductive state.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2021)

添加到收藏夹

Article Materials Science, Multidisciplinary

Acid-assisted synthesis of nitrogen-deficient mesoporous graphitic carbon nitride for hydrogen storage

Peigen Wang et al.

Summary: Defect engineering is crucial in tuning the surface properties of carbon nitride materials, with the nitrogen-deficient mesoporous graphitic carbon nitride showing a high specific surface area and hydrogen storage density due to nitrogen-vacancy defects introduced by hydrochloric acid.

MATERIALS LETTERS (2021)

添加到收藏夹

Article Chemistry, Physical

Effect of transition metal (Cu and Pt) doping/ co-doping on hydrogen gas sensing capability of graphene: A DFT study

Mehak Singla et al.

Summary: Carbon nano-materials show good hydrogen gas sensing capability, with modified derivatives being used for enhanced sensitivity. This study investigates Pt-Cu co-doped graphene for hydrogen molecule adsorption, finding greatly enhanced reactivity compared to other doped materials.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2021)

添加到收藏夹

Article Chemistry, Physical

Enhancing energy storage efficiency of lithiated carbon nitride (C7N6) monolayers under co-adsorption of H2 and CH4

Puspamitra Panigrahi et al.

Summary: The study investigates the coadoption of H-2 and CH4 on Li decorated carbon nitride monolayer using first principles density functional calculations, and achieves significantly high storage capacity with a novel strategy of CH4-H-2 co-mixing.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2021)

添加到收藏夹

Article Chemistry, Physical

Lithium clusters on graphene surface and their ability to adsorb hydrogen molecules

Marisol Ibarra-Rodriguez et al.

Summary: This research investigates the theoretical study of lithium clusters adsorption on graphene and their ability to capture hydrogen molecules. The results show different adsorption energies for lithium clusters, with [Li1C54H18](+) system demonstrating the highest efficiency in capturing hydrogen molecules. Additionally, lithium atoms not interacting with the graphene surface can also adsorb multiple hydrogen molecules.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2021)

添加到收藏夹

Article Chemistry, Physical

Hydrogenated graphene: Important material properties regarding its application for hydrogen storage

James R. Morse et al.

Summary: Chemically hydrogenated graphene shows promising potential as a hydrogen storage material, with various properties such as theoretical volumetric energy density, temperature and atmosphere dependence on hydrogen release, thermal expansion, and activation energy for release needing further investigation and evaluation. This research provides insight into the characterization of chemically hydrogenated graphene for its application as a hydrogen storage medium.

JOURNAL OF POWER SOURCES (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

Quantum-chemical calculations on graphitic carbon nitride (g-C3N4) single-layer nanostructures: polymeric slab vs. quantum dot

Mohammad Ghashghaee et al.

STRUCTURAL CHEMISTRY (2020)

添加到收藏夹

Article Physics, Condensed Matter

Reversible lithium storage capacity on carbon nitride by electric field

Qiqi Song et al.

SUPERLATTICES AND MICROSTRUCTURES (2020)

添加到收藏夹

Article Materials Science, Multidisciplinary

Adsorption of H2, N2, CO, H2S, NH3, SO2and CH4on Li-functionalized graphitic carbon nitride investigated by density functional theory

Marisol Ibarra-Rodriguez et al.

BULLETIN OF MATERIALS SCIENCE (2020)

添加到收藏夹

Article Chemistry, Physical

Materials for hydrogen-based energy storage - past, recent progress and future outlook

Michael Hirscher et al.

JOURNAL OF ALLOYS AND COMPOUNDS (2020)

添加到收藏夹

Review Chemistry, Physical

Structural design and material preparation of carbon-based electrodes for high-performance lithium storage systems

Shiyuan Zhou et al.

CARBON (2019)

添加到收藏夹

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)

添加到收藏夹

Article Nanoscience & Nanotechnology

Wobbled electronic properties of lithium clusters: Deterministic approach through first principles

Anoop Kumar Kushwaha et al.

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES (2018)

添加到收藏夹

Article Chemistry, Physical

Li-decorated porous graphene as a high-performance hydrogen storage material: A first-principles study

Fengdi Wang et al.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2017)

添加到收藏夹

Article Chemistry, Physical

A quantum Monte Carlo study of the structural and electronic properties of small cationic and neutral lithium clusters

B. G. A. Brito et al.

JOURNAL OF CHEMICAL PHYSICS (2017)

添加到收藏夹

Article Chemistry, Physical

Functionalized carbon nitride (g-CN) monolayer as a promising energy storage material: A density functional theory study

T. Hussain et al.

APPLIED SURFACE SCIENCE (2017)

添加到收藏夹

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)

添加到收藏夹

Article Chemistry, Physical

Theoretical studies of the global minima and polarizabilities of small lithium clusters

Han-Shi Hu et al.

CHEMICAL PHYSICS LETTERS (2016)

添加到收藏夹

Review Chemistry, Multidisciplinary

Dispersion-Corrected Mean-Field Electronic Structure Methods

Stefan Grimme et al.

CHEMICAL REVIEWS (2016)

添加到收藏夹

Article Materials Science, Multidisciplinary

Hydrogen adsorption on Li-decorated BN analogs of γ-graphyne: A DFT study

Pingping Liu et al.

COMPUTATIONAL MATERIALS SCIENCE (2016)

添加到收藏夹

Article Chemistry, Physical

Electric field induced enhancement of hydrogen storage capacity for Li atom decorated graphene with Stone-Wales defects

Xue Zhang et al.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2016)

添加到收藏夹

Article Chemistry, Physical

Computational Evaluation of Lithium-Functionalized Carbon Nitride (g-C6N8) Monolayer as an Efficient Hydrogen Storage Material

Tanveer Hussain et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2016)

添加到收藏夹

Article Chemistry, Multidisciplinary

Oxygen- and Lithium-Doped Hybrid Boron-Nitride/Carbon Networks for Hydrogen Storage

Farzaneh Shayeganfar et al.

LANGMUIR (2016)

添加到收藏夹

Article Multidisciplinary Sciences

Effect of Li Adsorption on the Electronic and Hydrogen Storage Properties of Acenes: A Dispersion-Corrected TAO-DFT Study

Sonai Seenithurai et al.

SCIENTIFIC REPORTS (2016)

添加到收藏夹

Article Chemistry, Physical

Hydrogen storage performance of palladium nanoparticles decorated graphitic carbon nitride

Asalatha A. S. Nair et al.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2015)

添加到收藏夹

Article Chemistry, Physical

Lithium and Sodium Storage on Graphitic Carbon Nitride

Marlies Hankel et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2015)

添加到收藏夹

Review Chemistry, Physical

A fantastic graphitic carbon nitride (g-C3N4) material: Electronic structure, photocatalytic and photoelectronic properties

Guoping Dong et al.

JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY C-PHOTOCHEMISTRY REVIEWS (2014)

添加到收藏夹

Article Chemistry, Physical

Carbon dioxide mediated, reversible chemical hydrogen storage using a Pd nanocatalyst supported on mesoporous graphitic carbon nitride

Jin Hee Lee et al.

JOURNAL OF MATERIALS CHEMISTRY A (2014)

添加到收藏夹

Article Chemistry, Physical

Functionalized Graphitic Carbon Nitride for Efficient Energy Storage

Menghao Wu et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2013)

添加到收藏夹

Article Chemistry, Physical

First-principles study on hydrogen storage by graphitic carbon nitride nanotubes

Guangyong Koh et al.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2012)

添加到收藏夹

Article Chemistry, Physical

Applications and validations of the Minnesota density functionals

Yan Zhao et al.

CHEMICAL PHYSICS LETTERS (2011)

添加到收藏夹

Article Chemistry, Physical

Hydrogen adsorption around lithium atoms anchored on graphene vacancies

E. Rangel et al.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2011)

添加到收藏夹

Article Materials Science, Multidisciplinary

The role of palladium in a hydrogen economy

Brian D. Adams et al.

MATERIALS TODAY (2011)

添加到收藏夹

Article Chemistry, Physical

Minimally augmented Karlsruhe basis sets

Jingjing Zheng et al.

THEORETICAL CHEMISTRY ACCOUNTS (2011)

添加到收藏夹

Article Chemistry, Multidisciplinary

From triazines to heptazines: Deciphering the local structure of amorphous nitrogen-rich carbon nitride materials

James R. Holst et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)

添加到收藏夹

Article Chemistry, Physical

Ab initio calculation of solid-state NMR spectra for different triazine and heptazine based structure proposals of g-C3N4

Jan Sehnert et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2007)

添加到收藏夹

Article Chemistry, Physical

Binding energies of small lithium clusters (Lin) and hydrogenated lithium clusters (LinH)

SE Wheeler et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

添加到收藏夹

Article Materials Science, Multidisciplinary

Modeling of molecular hydrogen and lithium adsorption on single-wall carbon nanotubes

P Dubot et al.

PHYSICAL REVIEW B (2001)

添加到收藏夹

Hydrogen adsorption on lithium clusters coordinated to a gC3N4 cavity

相关参考文献

导出引文

分享论文