Dynamical pathways for the interaction of O2, H2O, CH4, and CO2 with a-alumina surfaces: Density functional tight-binding calculations
Fuente:
arXiv
Enregistré dans:
| Auteurs principaux: | Dominguez-Gutierrez, F. J., Aligayev, Amil, Huo, Wenyi, Chourashiya, Muralidhar, Xu, Qinqin, Papanikolaou, Stefanos |
|---|---|
| Format: | Preprint |
| Publié: |
2025
|
| Sujets: | |
| Accès en ligne: | |
| Tags: |
Ajouter un tag
Pas de tags, Soyez le premier à ajouter un tag!
|
Documents similaires
Dynamical Pathways for the Interaction of O2, H2O, CH4, and CO2 with α‐Alumina Surfaces: Density‐Functional Tight‐Binding Calculations
par: F. Javier Domínguez‐Gutiérrez, et autres
Publié: (2024)
par: F. Javier Domínguez‐Gutiérrez, et autres
Publié: (2024)
CH$_4$ and CO$_2$ Adsorption Mechanisms on Monolayer Graphenylene and their Effects on Optical and Electronic Properties
par: Aligayev, A., et autres
Publié: (2023)
par: Aligayev, A., et autres
Publié: (2023)
Evaluation of tetracycline photocatalytic degradation using NiFe2O4/CeO2/GO nanocomposite for environmental remediation: In silico molecular docking, Antibacterial performance, degradation pathways, and DFT calculations
par: latif, Misbah, et autres
Publié: (2025)
par: latif, Misbah, et autres
Publié: (2025)
Nanoindentation and deformation behaviors of α$\alpha$‐Al2O3${\rm Al}_2 {\rm O}_3$: A molecular dynamic study
par: Qinqin Xu, et autres
Publié: (2025)
par: Qinqin Xu, et autres
Publié: (2025)
Dissociative Mechanism from NH3 and CH4 on Ni-Doped Graphene: Tuning Electronic and Optical Properties
par: Aligayev, A., et autres
Publié: (2025)
par: Aligayev, A., et autres
Publié: (2025)
Dataset for PtBi2 density functional calculations and related tight-binding models
par: Palumbo, Santiago, et autres
Publié: (2025)
par: Palumbo, Santiago, et autres
Publié: (2025)
Realistic tight-binding model for V2Se2O-family altermagnets
par: Cheng, Xingkai, et autres
Publié: (2026)
par: Cheng, Xingkai, et autres
Publié: (2026)
Self-consistent tight-binding calculations with extended Hubbard interactions in rhombohedral multilayer graphene
par: Lee, Dongkyu, et autres
Publié: (2024)
par: Lee, Dongkyu, et autres
Publié: (2024)
Xenon Trioxide Coordination Complexes of Crown Ethers: (CH 2 CH 2 O) 4 XeO 3 and Xe(VI) Hydrates, [(CH 2 CH 2 O) 6 (H 2 O)XeO 3 ]⋅ H 2 O and [(CH 2 CH 2 O) 6 (H 2 O)XeO 3 ] 2 ⋅ 2H 2 O ⋅ HF
par: Katherine M. Marczenko, et autres
Publié: (2025)
par: Katherine M. Marczenko, et autres
Publié: (2025)
Xenon Trioxide Coordination Complexes of Crown Ethers: (CH 2 CH 2 O) 4 XeO 3 and Xe(VI) Hydrates, [(CH 2 CH 2 O) 6 (H 2 O)XeO 3 ]⋅ H 2 O and [(CH 2 CH 2 O) 6 (H 2 O)XeO 3 ] 2 ⋅ 2H 2 O ⋅ HF
par: Katherine M. Marczenko, et autres
Publié: (2025)
par: Katherine M. Marczenko, et autres
Publié: (2025)
Alloy Informatics through Ab Initio Charge Density Profiles: Case Study of Hydrogen Effects in Face-Centered Cubic Crystals
par: Massa, Dario, et autres
Publié: (2023)
par: Massa, Dario, et autres
Publié: (2023)
CoNi-MOF laccase-like nanozymes prepared by dielectric barrier discharge plasma for treatment of antibiotic pollution
par: Liu, Chao, et autres
Publié: (2025)
par: Liu, Chao, et autres
Publié: (2025)
Collision Cascade-Driven Evolution of Vacancy Defects in Ni-Based Concentrated Solid-Solution Alloys
par: Aligayev, A., et autres
Publié: (2024)
par: Aligayev, A., et autres
Publié: (2024)
Dynamic Nanoindentation and Short-Range Order in Equiatomic NiCoCr Medium-Entropy Alloy Lead to Novel Density Wave Ordering
par: A. Naghdi, et autres
Publié: (2025)
par: A. Naghdi, et autres
Publié: (2025)
Fast and stable tight-binding framework for nonlocal kinetic energy density functional reconstruction in orbital-free density functional calculations
par: Chen, Yongshuo, et autres
Publié: (2024)
par: Chen, Yongshuo, et autres
Publié: (2024)
Density‐functional tight binding meets Maxwell: unraveling the mysteries of (strong) light–matter coupling efficiently
par: Dominik Sidler, et autres
Publié: (2025)
par: Dominik Sidler, et autres
Publié: (2025)
First-principles and tight-binding analysis of thermoelectricity in irradiated WSe$_2$
par: Osuala, Cynthia Ihuoma, et autres
Publié: (2026)
par: Osuala, Cynthia Ihuoma, et autres
Publié: (2026)
On the singularities of the spectral shift function for some tight-binding models
par: Assal, Marouane, et autres
Publié: (2024)
par: Assal, Marouane, et autres
Publié: (2024)
Structure, surface area and morphology of aluminas from thermal decomposition of Al(OH) (CH3COO)2 crystals
par: Pedro K. Kiyohara
Publié: (2000)
par: Pedro K. Kiyohara
Publié: (2000)
Synergistic modulation of band structure and phonon transport for higher thermoelectric performance of WSe2
par: Danish, Mazhar Hussain, et autres
Publié: (2025)
par: Danish, Mazhar Hussain, et autres
Publié: (2025)
Nanoscale ductility in c ‐plane Al 2 O 3 : Dislocation and twinning mechanisms via nanoindentation and molecular dynamics
par: Qinqin Xu, et autres
Publié: (2025)
par: Qinqin Xu, et autres
Publié: (2025)
An Open-Path Eddy-Covariance Laser Spectrometer for Simultaneous Monitoring of CO$_2$, CH$_4$, and H$_2$O
par: Meshcherinov, Viacheslav, et autres
Publié: (2025)
par: Meshcherinov, Viacheslav, et autres
Publié: (2025)
Chemical mapping of temperate sub-Neptune atmospheres: Constraining the deep-interior H2O/H2 using the atmospheric CO2/CH4
par: Yang, Jeehyun, et autres
Publié: (2024)
par: Yang, Jeehyun, et autres
Publié: (2024)
Conditions for orbital selective altermagnetism in Sr$_2$RuO$_4$: tight binding model, similarities with cuprates and implications on superconductivity
par: Autieri, Carmine, et autres
Publié: (2025)
par: Autieri, Carmine, et autres
Publié: (2025)
EXPLORING THE MECHANISM OF THE ELECTRONIC QUENCHING OF NO(A2Σ+) WITH CH4, CH3OH, CO2, AND C2H2
par: Bridgers-Anguiano, Aerial
Publié: (2024)
par: Bridgers-Anguiano, Aerial
Publié: (2024)
Regulated reaction pathway of CO 2 photoreduction into CH 4 by metal atom pair sites
par: Dong‐Po He, et autres
Publié: (2024)
par: Dong‐Po He, et autres
Publié: (2024)
The Wetting of H$_2$O by CO$_2$
par: Brookes, Samuel G. H., et autres
Publié: (2024)
par: Brookes, Samuel G. H., et autres
Publié: (2024)
TopoTB: A software package for calculating the electronic structure and topological properties of the tight-binding model
par: Huang, Xinliang, et autres
Publié: (2024)
par: Huang, Xinliang, et autres
Publié: (2024)
Density functional theory calculations for investigation of atomic structures of 4H-SiC/SiO$_2$ interface after NO annealing
par: Komatsu, Naoki, et autres
Publié: (2022)
par: Komatsu, Naoki, et autres
Publié: (2022)
Pulsation of Burner-Stabilized CH4-O2 Flames Moderated by CO2 Addition
par: Nie, Xiangyu, et autres
Publié: (2025)
par: Nie, Xiangyu, et autres
Publié: (2025)
Aluminum combustion in CO2 and alumina recycling for renewable energy storage
par: Alberto Boretti
Publié: (2025)
par: Alberto Boretti
Publié: (2025)
Aggregated CoO for Selective CO 2 Electroreduction to CH 3 OH
par: Jianzhi Huang, et autres
Publié: (2025)
par: Jianzhi Huang, et autres
Publié: (2025)
Noninteracting tight-binding models for Fock parafermions
par: McCann, Edward
Publié: (2025)
par: McCann, Edward
Publié: (2025)
Scalable tight-binding model for strained graphene
par: Liu, Ming-Hao, et autres
Publié: (2026)
par: Liu, Ming-Hao, et autres
Publié: (2026)
Quantum localization in incommensurate tight-binding chains
par: Dyrseth, C. J., et autres
Publié: (2025)
par: Dyrseth, C. J., et autres
Publié: (2025)
The landscape of symmetry enhancement in tight-binding models
par: Dagnino, A. K., et autres
Publié: (2024)
par: Dagnino, A. K., et autres
Publié: (2024)
Dissipative charging of tight-binding quantum batteries
par: Xu, Mingdi, et autres
Publié: (2026)
par: Xu, Mingdi, et autres
Publié: (2026)
An exactly solvable tight-binding billiard in graphene
par: Condado, D., et autres
Publié: (2025)
par: Condado, D., et autres
Publié: (2025)
Quantum backflow in biased tight-binding systems
par: Arvizu, Francisco Ricardo Torres, et autres
Publié: (2025)
par: Arvizu, Francisco Ricardo Torres, et autres
Publié: (2025)
The Detectability of CH$_4$/CO$_2$/CO and N$_2$O Biosignatures through Reflection Spectroscopy of Terrestrial Exoplanets
par: Tokadjian, Armen, et autres
Publié: (2024)
par: Tokadjian, Armen, et autres
Publié: (2024)
Documents similaires
-
Dynamical Pathways for the Interaction of O2, H2O, CH4, and CO2 with α‐Alumina Surfaces: Density‐Functional Tight‐Binding Calculations
par: F. Javier Domínguez‐Gutiérrez, et autres
Publié: (2024) -
CH$_4$ and CO$_2$ Adsorption Mechanisms on Monolayer Graphenylene and their Effects on Optical and Electronic Properties
par: Aligayev, A., et autres
Publié: (2023) -
Evaluation of tetracycline photocatalytic degradation using NiFe2O4/CeO2/GO nanocomposite for environmental remediation: In silico molecular docking, Antibacterial performance, degradation pathways, and DFT calculations
par: latif, Misbah, et autres
Publié: (2025) -
Nanoindentation and deformation behaviors of α$\alpha$‐Al2O3${\rm Al}_2 {\rm O}_3$: A molecular dynamic study
par: Qinqin Xu, et autres
Publié: (2025) -
Dissociative Mechanism from NH3 and CH4 on Ni-Doped Graphene: Tuning Electronic and Optical Properties
par: Aligayev, A., et autres
Publié: (2025)