Buchumschlag

A DFT study of B-doped graphene as a metal-anchor: effects of oxidation and strain

Fuente: arXiv

Gespeichert in:

Bibliographische Detailangaben
Hauptverfasser:	Veličković, Nikola, Skorodumova, Natalia V., Dobrota, Ana S.
Format:	Preprint
Veröffentlicht:	2026
Schlagworte:	Materials Science
Online-Zugang:	Acceder al recurso
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!

Ähnliche Einträge

Defect-Engineered h-BN as a Platform for Single-Atom HER Catalysts: Descriptor Screening Refined by Electrochemical Stability Analysis
von: Dobrota, Ana S., et al.
Veröffentlicht: (2026)

Single-Atom Adsorption on h-BN along the Periodic Table of Elements: From Pristine Surface to Vacancy-Engineered Sites
von: Dobrota, Ana S., et al.
Veröffentlicht: (2026)

Engineering Electrochromism in Ni-Deficient NiO through Defect, Dopant, and Strain Coupling
von: Jakovljević, Katarina, et al.
Veröffentlicht: (2026)

Theoretical limits of electron and hole doping in single layer graphene from DFT calculations
von: Ciszewski, Dawid, et al.
Veröffentlicht: (2025)

Electronic, optical, and transport properties of alkali metal oxides (Cs2O): A DFT study
von: Kumari, Anjali, et al.
Veröffentlicht: (2024)

New investigation of the electronic and structural properties of (Mg,Ti)-doped and co-doped ZnO structures: A DFT and DFT+U study
von: Ahmedbowba, Sidi, et al.
Veröffentlicht: (2025)

Engineering the electronic structure of TiO$_2$ by transition metal doping: A First Principles DFT Study
von: Mishra, Vikash, et al.
Veröffentlicht: (2026)

Revisiting magnetic exchange interactions in transition metal doped Bi$_2$Se$_3$ using DFT+MFT
von: Sarkar, Sagar, et al.
Veröffentlicht: (2024)

Biaxial strain effects in 2D diamond formation from graphene stacks
von: Vincent, Rajaji, et al.
Veröffentlicht: (2024)

Electronic decoupling and hole-doping of graphene nanoribbons on metal substrates by chloride intercalation
von: Kinikar, Amogh, et al.
Veröffentlicht: (2024)

First-principles calculations of electrical conductivities of edge-modified graphene nanoribbons: strain effect
von: Prabhakar, Sanjay, et al.
Veröffentlicht: (2026)

Lithium and sodium decorated PHE-graphene for high capacity hydrogen storage: A DFT and GCMC study
von: Ma, Hongyan, et al.
Veröffentlicht: (2026)

Plasmonic properties of electrochromic doped metal oxides investigated through Kubelka Munk formalism
von: Lobet, Michaël, et al.
Veröffentlicht: (2024)

Unlocking extreme doping and strain in epitaxial monocrystalline silicon
von: Desvignes, Léonard, et al.
Veröffentlicht: (2026)

Decoupling dislocation multiplication and velocity effects in metals at extreme strain rates
von: Syrlybayev, Daniyar, et al.
Veröffentlicht: (2026)

Self-strain suppression of the metal-to-insulator transition in phase-change oxide devices
von: D'Anna, Nicolò, et al.
Veröffentlicht: (2025)

Nonlinear screening and charge redistribution in periodically doped graphene
von: Baryshnikov, K. A., et al.
Veröffentlicht: (2024)

A DFT study on 18-crown-6-like-N$_8$ structure as a material for metal-ions storage: stability and performance
von: Piyanzina, Irina I., et al.
Veröffentlicht: (2025)

First-principles study of formic acid decomposition on single Pt atoms supported on heteroatom-doped graphene
von: Sato, Kazuma, et al.
Veröffentlicht: (2025)

Conductive metal oxide and hafnium oxide bilayer ReRAM: an ab initio study
von: Honet, Antoine, et al.
Veröffentlicht: (2024)

Coulomb drag driven electron-hole bifluidity in doped graphene
von: Paul, Dwaipayan, et al.
Veröffentlicht: (2025)

Effects of altermagnetic order, strain and doping in RuO$_2$
von: Wickramaratne, Darshana, et al.
Veröffentlicht: (2025)

Averaging Molecular Dynamics simulations to study the slow-strain rate behavior of metals
von: Baruah, Sarthok Kumar, et al.
Veröffentlicht: (2026)

Charge redistribution at metal-ZrO2 interfaces: A combined DFT and continuum electrostatic study
von: Wang, Ximeng, et al.
Veröffentlicht: (2026)

Evaluation of strain and charge-transfer doping in wet-polymeric transferred monolayer MoS2: implications for field effect transistors
von: Bhuyan, C. Abinash, et al.
Veröffentlicht: (2025)

Interface doping and the effect of strain and oxygen stoichiometry on the transport and electronic structure properties of SrIrO$_3$ heterostructures
von: Surta, Wesley, et al.
Veröffentlicht: (2024)

Gas sensing potential of stacked graphene/h-BN structures: a DFT-based investigation
von: Siebel, Martin, et al.
Veröffentlicht: (2026)

DFT study of structural, electronic and optical properties of 2D MgO monolayer under bi-axial mechanical strain
von: Kumar, Kamal, et al.
Veröffentlicht: (2024)

Manganese oxide-functionalized graphene sponge electrodes for electrochemical chlorine-free disinfection of tap water
von: Codina, Anna Segues, et al.
Veröffentlicht: (2024)

Ferromagnetic polar metals via epitaxial strain: a case study of SrCoO$_3$
von: Liu, Zhiwei, et al.
Veröffentlicht: (2024)

Impact of charge transition levels on grain boundary properties in acceptor doped oxide ceramics: A phase-field study
von: Wang, Kai, et al.
Veröffentlicht: (2026)

Corrosion resistance of a water-borne resin doped with graphene derivatives applied on galvanized steel
von: Collazo, A., et al.
Veröffentlicht: (2024)

Prediction of atomic H adsorption energies in metalloid doped MSSe (M = Mo/W) Janus layers: A combined DFT and machine learning study
von: Tejaswini, G., et al.
Veröffentlicht: (2025)

Influence of doping on non-equilibrium carrier dynamics in graphene
von: Weigl, Leonard, et al.
Veröffentlicht: (2025)

Engineering few-layer graphene by S-doping: from sustaining linear dispersion to flat bands
von: Sahinovic, Armin, et al.
Veröffentlicht: (2026)

Mechanisms of adsorbing hydrogen gas on metal decorated graphene
von: Al-Hamdani, Yasmine S., et al.
Veröffentlicht: (2022)

Machine-learning assistant DFT study of half-metallic full-Heusler alloy N2CaNa: structural, electronic, mechanical, and thermodynamics properties
von: Ettah, E. B., et al.
Veröffentlicht: (2026)

Tuning the optoelectronic properties of graphene quantum dots by BN-ring doping: A density functional theory study
von: Das, Samayita, et al.
Veröffentlicht: (2026)

High heating rate effects in sintering: A phase-field study of La-doped alumina
von: Seiz, Marco, et al.
Veröffentlicht: (2025)

Static Born charges and quantum capacitance in metals and doped semiconductors
von: Zabalo, Asier, et al.
Veröffentlicht: (2025)