Copertina

Oxygen Reduction Reaction on Single-Atom Catalysts From Density Functional Theory Calculations Combined with an Implicit Solvation Model

Fuente: arXiv

Salvato in:

Dettagli Bibliografici
Autori principali:	Abidin, Azim Fitri Zainul, Hamada, Ikutaro
Natura:	Preprint
Pubblicazione:	2024
Soggetti:	Materials Science Chemical Physics
Accesso online:	Acceder al recurso
Tags:	Aggiungi Tag Nessun Tag, puoi essere il primo ad aggiungerne!!

Documenti analoghi

Identifying the Catalytic Descriptor of Single-Atom Catalysts in Nitrate Reduction Reaction: An Interpretable Machine-Learning Method
di: Zhu, Zhen, et al.
Pubblicazione: (2025)

Self-learning path integral hybrid Monte Carlo with mixed ab initio and machine learning potentials for modeling nuclear quantum effects in water
di: Thomsen, Bo, et al.
Pubblicazione: (2024)

Noise Reduction of Stochastic Density Functional Theory for Metals
di: Vu, Jake P., et al.
Pubblicazione: (2024)

Platinum-based Catalysts for Oxygen Reduction Reaction simulated with a Quantum Computer
di: Di Paola, Cono, et al.
Pubblicazione: (2023)

SPARC-X-API: Versatile Python Interface for Real-space Density Functional Theory Calculations
di: Tian, Tian, et al.
Pubblicazione: (2024)

Fast and Scalable GPU-Accelerated Quantum Chemistry for Periodic Systems with Gaussian Orbitals: Implementation and Hybrid Density Functional Theory Calculations
di: Wang, Yuanheng, et al.
Pubblicazione: (2024)

Spherical vs. Non-Spherical and Symmetry-Preserving vs. Symmetry-Breaking Densities of Open-Shell Atoms in Density Functional Theory
di: Chowdhury, Shah Tanvir ur Rahman, et al.
Pubblicazione: (2021)

Enhancing the Efficiency of Time-Dependent Density Functional Theory Calculations of Dynamic Response Properties
di: Moldabekov, Zhandos A., et al.
Pubblicazione: (2025)

Machine Learning, Density Functional Theory, and Experiments to Understand the Photocatalytic Reduction of CO$_2$ by CuPt/TiO$_2$
di: Sumaria, Vaidish, et al.
Pubblicazione: (2024)

Computing Solvation Shell Dynamics and Energetics in Electron Transfer Reactions via Molecular Dynamics Simulations
di: Wang, Zhenyu, et al.
Pubblicazione: (2025)

Approaching Periodic Systems in Ensemble Density Functional Theory via Finite One-Dimensional Models
di: Leano, Remi J., et al.
Pubblicazione: (2024)

Geometric Time-Dependent Density Functional Theory
di: Cancès, Éric, et al.
Pubblicazione: (2026)

Energy Window Augmented Plane Waves Approach to Density Functional Theory
di: Goldstein, Garry
Pubblicazione: (2024)

Acrylamide Conformers: A Revision of Published Density Functional Theory Studies
di: Scott, William, et al.
Pubblicazione: (2026)

Spin State versus Potential of Zero Charge as Predictors of Density-Dependent Oxygen Reduction in M-N-C Electrocatalysts
di: Zhang, Di, et al.
Pubblicazione: (2026)

Geometrical Perspective on Spin-Lattice Density-Functional Theory
di: Penz, Markus, et al.
Pubblicazione: (2024)

Perspective on Moreau-Yosida Regularization in Density-Functional Theory
di: Penz, Markus, et al.
Pubblicazione: (2025)

Engineering Graphene Nanoribbons via Periodically Embedding Oxygen Atoms
di: Zhao, Yan, et al.
Pubblicazione: (2025)

Time Dependent Density Functional Theory calculations of the optical properties of charge-transfer complexes
di: Ramanjanappa, Satwik, et al.
Pubblicazione: (2024)

Mechanisms for the Formation of Active Sites in Single-Atom Alloys
di: Karageorgiou, Ioannis, et al.
Pubblicazione: (2025)

Prediction of NMR Parameters and geometry in 133Cs-containing compounds using Density Functional Theory
di: Manukovsky, Nurit, et al.
Pubblicazione: (2024)

The Anisotropic Interface Continuum Solvation Model and the Finite-Element Anisotropic Poisson Solver
di: Chai, Ziwei, et al.
Pubblicazione: (2025)

Combining the Maximum Overlap Method with Multiwavelets for Core-Ionisation Energy Calculations
di: Göllmann, Niklas, et al.
Pubblicazione: (2025)

Enhancing Fenton-like Photo-degradation and Electrocatalytic Oxygen Evolution Reaction (OER) in Fe-doped Copper Oxide (CuO) Catalysts
di: Baral, Suresh Chandra, et al.
Pubblicazione: (2024)

Predicting Methane Adsorption in Metal-Substituted MOFs: A Comparative Study between Density Functional Theory and Machine Learning
di: Aljamal, Karim, et al.
Pubblicazione: (2025)

Integrating Density Functional Theory with Deep Neural Networks for Accurate Voltage Prediction in Alkali-Metal-Ion Battery Materials
di: Hossain, Sk Mujaffar, et al.
Pubblicazione: (2025)

Analyzing Band Gaps in Ensemble Density Functional Theory using Thermodynamic Limits of Finite One-Dimensional Model Systems
di: Kenning, Gregory G. V., et al.
Pubblicazione: (2026)

Random Phase Approximation Correlation Energy using Real-Space Density Functional Perturbation Theory
di: Zhang, Boqin, et al.
Pubblicazione: (2025)

Linear Scaling Calculation of Atomic Forces and Energies with Machine Learning Local Density Matrix
di: Xin, Zaizhou, et al.
Pubblicazione: (2025)

Single-Atom Photocatalysts on TiO2 : Insights from X-ray Absorption Spectroscopy
di: Li, Yingying, et al.
Pubblicazione: (2025)

Spin Symmetry in Thermally-Assisted-Occupation Density Functional Theory
di: Wang, Yu-Yang, et al.
Pubblicazione: (2024)

Orbital Transformers for Predicting Wavefunctions in Time-Dependent Density Functional Theory
di: Zhang, Xuan, et al.
Pubblicazione: (2026)

Advancing C-C Coupling of Electrocatalytic CO2 Reduction Reaction for C2+ Products
di: Liang, Guangyuan, et al.
Pubblicazione: (2025)

Exploring Dual-Iron Atomic Catalysts for Efficient Nitrogen Reduction: A Comprehensive Study on Structural and Electronic Optimization
di: Zhang, Zhe, et al.
Pubblicazione: (2025)

Room Temperature Hydrogen Atom Scattering Experiments Are Not a Sufficient Benchmark to Validate Electronic Friction Theory
di: Box, Connor L., et al.
Pubblicazione: (2024)

Design of Amine-Functionalized Materials for Direct Air Capture Using Integrated High-Throughput Calculations and Machine Learning
di: Davis, Megan C., et al.
Pubblicazione: (2024)

The Key Steps and Distinct Performance Trends of Pyrrolic vs. Pyridinic M-N-C Catalysts in Electrocatalytic Nitrate Reduction
di: Jiang, Qiuling, et al.
Pubblicazione: (2024)

Gaussian-Based Periodic Grand Canonical Density Functional Theory with Implicit Solvation for Computational Electrochemistry
di: Ni, Anton Z., et al.
Pubblicazione: (2025)

Solvated electrons in polar liquids as epsilon-near-zero materials tunable in the terahertz frequency range
di: Runge, Matthias, et al.
Pubblicazione: (2025)

Single Cu Atom Sites on Co3O4 Activate Interfacial Oxygen for Enhanced Reactivity and Selective Gas Sensing at Low Temperature
di: Shin, Hamin, et al.
Pubblicazione: (2025)