Cargando…

First-Principles Investigation of Adsorption and Diffusion of Ions on Pristine, Defective and B-doped Graphene

We performed first-principles calculations to reveal the possibility of applying pristine, defective, and B-doped graphene in feasible negative electrode materials of ion batteries. It is found that the barriers for ions are too high to diffuse through the original graphene, however the reduced barr...

Descripción completa

Detalles Bibliográficos
Autores principales:	Wan, Wei, Wang, Haidong
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2015
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5512904/ https://www.ncbi.nlm.nih.gov/pubmed/28793558 http://dx.doi.org/10.3390/ma8095297

Ejemplares similares

First-Principles Investigation of Adsorption of Ag on Defected and Ce-doped Graphene
por: Fan, Zhou, et al.
Publicado: (2019)

Equibiaxial Strained Oxygen Adsorption on Pristine Graphene, Nitrogen/Boron Doped Graphene, and Defected Graphene
por: Qu, Li-Hua, et al.
Publicado: (2020)

Ab Initio Computational Study of Chromate Molecular Anion Adsorption on the Surfaces of Pristine and B- or N-Doped Carbon Nanotubes and Graphene
por: Hizhnyi, Yuriy, et al.
Publicado: (2017)

First Principles Simulations of Phenol and Methanol Detector Based on Pristine Graphene Nanosheet and Armchair Graphene Nanoribbons
por: Haroon Rashid, Muhammad, et al.
Publicado: (2019)

First-principles investigation of adsorption behaviors of small molecules on penta-graphene
por: Qin, Hongbo, et al.
Publicado: (2018)

Adsorption Characteristics of Gas Molecules Adsorbed on Graphene Doped with Mn: A First Principle Study
por: Xie, Tingyue, et al.
Publicado: (2022)

The Effects of Graphene Stacking on the Performance of Methane Sensor: A First-Principles Study on the Adsorption, Band Gap and Doping of Graphene
por: Yang, Ning, et al.
Publicado: (2018)

First-principles study of sodium adsorption on defective graphene under propylene carbonate electrolyte conditions
por: Ryu, Chol, et al.
Publicado: (2023)

Adsorption of Favipiravir on pristine graphene nanosheets as a drug delivery system: a DFT study
por: Ibrahim, Mahmoud A. A., et al.
Publicado: (2023)

First-principles investigation of the microscopic mechanism of the physical and chemical mixed adsorption of graphene on metal surfaces
por: Zhang, Xin, et al.
Publicado: (2019)

Adsorption of ammonia on ZrO(x)-modified graphene nanoribbon: a first-principle investigation
por: Ayesh, Ahmad I., et al.
Publicado: (2022)

Comparative study of Ni(ii) adsorption by pristine and oxidized multi-walled N-doped carbon nanotubes
por: Balog, Renata, et al.
Publicado: (2020)

Adsorption of singlet and triplet oxygen on B-doped graphene: adsorption and electronic characteristics
por: Sahithi, A., et al.
Publicado: (2023)

The cross-talk between lateral sheet dimensions of pristine graphene oxide nanoparticles and Ni(2+) adsorption
por: Atawneh, Majdoleen, et al.
Publicado: (2021)

RSM optimization studies for cadmium ions adsorption onto pristine and acid-modified kaolinite clay
por: Mustapha, L.S., et al.
Publicado: (2023)

First-Principles Study of 3d Transition-Metal-Atom Adsorption onto Graphene Embedded with the Extended Line Defect
por: Guan, Zhaoyong, et al.
Publicado: (2020)

Functionalization of pristine graphene for the synthesis of covalent graphene–polyaniline nanocomposite
por: Park, Jaehyeung, et al.
Publicado: (2020)

Large and pristine films of reduced graphene oxide
por: Ahn, Sung Il, et al.
Publicado: (2015)

Lateral homogeneity of the electronic properties in pristine and ion-irradiated graphene probed by scanning capacitance spectroscopy
por: Giannazzo, Filippo, et al.
Publicado: (2011)

Design and adjustment of the graphene work function via size, modification, defects, and doping: a first-principle theory study
por: Yang, Ning, et al.
Publicado: (2017)

First-Principles Investigation of Ag-Doped Gold Nanoclusters
por: Zhang, Xiao-Dong, et al.
Publicado: (2011)

First-principles computational investigation of nitrogen-doped carbon nanotubes as anode materials for lithium-ion and potassium-ion batteries
por: Zhao, Chengxi, et al.
Publicado: (2019)

Improving the Quantum Capacitance of Graphene-Based Supercapacitors by the Doping and Co-Doping: First-Principles Calculations
por: Xu, Qiang, et al.
Publicado: (2019)

Applications of Pristine and Functionalized Carbon Nanotubes, Graphene, and Graphene Nanoribbons in Biomedicine
por: Burdanova, Maria G., et al.
Publicado: (2021)

Atomistic Modelling of Size-Dependent Mechanical Properties and Fracture of Pristine and Defective Cove-Edged Graphene Nanoribbons
por: Damasceno, Daniela A., et al.
Publicado: (2020)

Surface adsorption of nitrosourea on pristine and doped (Al, Ga and In) boron nitride nanosheets as anticancer drug carriers: the DFT and COSMO insights
por: Ema, Shania Nusrat, et al.
Publicado: (2021)

In Vitro Assessment of the Genotoxic Potential of Pristine Graphene Platelets
por: Malkova, Andrea, et al.
Publicado: (2021)

X-ray Spectroscopy Fingerprints of Pristine and Functionalized Graphene
por: Aarva, Anja, et al.
Publicado: (2021)

Investigating the reinforcing mechanism and optimized dosage of pristine graphene for enhancing mechanical strengths of cementitious composites
por: Ho, Van Dac, et al.
Publicado: (2020)

Adsorption Characteristics of Pristine and Magnetic Olive Stones Biochar with Respect to Clofazimine
por: El-Azazy, Marwa, et al.
Publicado: (2021)

How do the doping concentrations of N and B in graphene modify the water adsorption?
por: Pham, Thi Tan, et al.
Publicado: (2021)

Thermoelectric Properties of Pristine Graphyne and the BN-Doped Graphyne Family
por: Deb, Jyotirmoy, et al.
Publicado: (2021)

Graphene-enhanced Raman scattering on single layer and bilayers of pristine and hydrogenated graphene
por: Valeš, Václav, et al.
Publicado: (2020)

Comparison of the Toxicity of Pristine Graphene and Graphene Oxide, Using Four Biological Models
por: Jaworski, Sławomir, et al.
Publicado: (2021)

Unique Reactivity of Transition Metal Atoms Embedded in Graphene to CO, NO, O(2) and O Adsorption: A First-Principles Investigation
por: Chu, Minmin, et al.
Publicado: (2015)

Formaldehyde Molecules Adsorption on Zn Doped Monolayer MoS(2): A First-Principles Calculation
por: Li, Huili, et al.
Publicado: (2021)

First-principles investigation of polytypic defects in InP
por: Vedel, Christian Dam, et al.
Publicado: (2022)

Structural, electronic and optical properties of pristine and functionalized MgO monolayers: a first principles study
por: Hoat, D. M., et al.
Publicado: (2020)

Toxicity of pristine graphene in experiments in a chicken embryo model
por: Sawosz, Ewa, et al.
Publicado: (2014)

Investigation of adsorption, dissociation, and diffusion properties of hydrogen on the V (1 0 0) surface and in the bulk: A first-principles calculation
por: Qin, Jiayao, et al.
Publicado: (2019)

Cannot write session to /tmp/vufind_sessions/sess_oelp7p0uj6otmf6cp0aa99el1k