Cover Image

Transformation Journey of Zr-based MOFs: Study on Mechanics and Hydrogen Storage under Doping Regulation

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Ding, Yanhuai, Qian, Dan, Liu, Zhipeng
Format:	Preprint
Published:	2026
Subjects:	Materials Science Computational Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Vacancy-Induced Boron Nitride Monolayers as Multifunctional Materials for Metal Ion Batteries and Hydrogen Storage Applications
by: Alfalasi, Wadha, et al.
Published: (2024)

N-Graphdiyne as a Tunable Platform for Stabilizing Light Metals toward High-Capacity Reversible Hydrogen Storage
by: Othman, Wael, et al.
Published: (2026)

Doping-Induced Enhancement of Hydrogen Evolution at MoS2 Electrodes
by: Hanslin, Sander Ø., et al.
Published: (2024)

First-Principles Investigation of X2NiH6 (X = Ca, Sr, Ba) Hydrides for Hydrogen Storage Applications
by: Aafi, K., et al.
Published: (2025)

Deformation mechanisms and compressive response of NbTaTiZr alloy via machine learning potentials
by: Liu, Hongyang, et al.
Published: (2026)

Hydrogen redistribution in Zr-base cladding under gradients in temperature and stress
by: Jernkvist, Lars O., et al.
Published: (2025)

First-Principles Study of Transition Metal Doped in 2D Polyaramid for Novel Material Modelling
by: Trivedi, Ravi, et al.
Published: (2025)

NSGAN: A Non-Dominant Sorting Optimisation-Based Generative Adversarial Design Framework for Alloy Discovery
by: Li, Zhipeng, et al.
Published: (2024)

Origin of Interstitial Doping Induced Coercive Field Reduction in Ferroelectric Hafnia
by: Zhu, Tianyuan, et al.
Published: (2024)

A Journey with THeSeuSS: Automated Python Tool for Modeling IR and Raman Vibrational Spectra of Molecules and Solids
by: Boziki, Ariadni, et al.
Published: (2024)

Micrometer: Micromechanics Transformer for Predicting Mechanical Responses of Heterogeneous Materials
by: Wang, Sifan, et al.
Published: (2024)

Doped 2D diamond: properties and applications
by: Ipaves, Bruno, et al.
Published: (2023)

Illuminating Stability and Spectral Shifts: A DFT+U Study of Eu-Doped ZnWO$_4$ for Visible-Light Optoelectronics
by: Tayyab, Muhammad, et al.
Published: (2025)

On-the-Fly Machine Learning of Interatomic Potentials for Elastic Property Modeling in Al-Mg-Zr Solid Solutions
by: Volkmer, Lukas, et al.
Published: (2025)

Machine learning interatomic potential for the low-modulus Ti-Nb-Zr alloys in the vicinity of dynamical instability
by: Mukhamedov, Boburjon, et al.
Published: (2024)

A systematic Investigation of Thermoelectric Properties of Monolayers of ZrX2N4(X = Si, Ge)
by: Das, Chayan, et al.
Published: (2024)

Accelerated discovery and design of Fe-Co-Zr magnets with tunable magnetic anisotropy through machine learning and parallel computing
by: Xia, Weiyi, et al.
Published: (2025)

Engineering Multifunctional Response in Monolayer Fe3O4 via Zr Adsorption: From Half-Metallicity to Enhanced Piezoelectricity
by: Azam, Sikander, et al.
Published: (2025)

Evolutionary Search and Theoretical Study of Silicene Grain Boundaries' Mechanical Properties
by: Zhang, Jianan, et al.
Published: (2023)

Molecular Dynamics Study of Defect Evolution Mechanisms in 3C-SiC for Quantum Technologies
by: Ashraf, Irslan Ullah, et al.
Published: (2026)

Grand Canonical Monte Carlo Simulations of Hydrogen and Methane Storage Capacities of Two Novel Al-nia MOFs at Room Temperature
by: Granja-DelRío, A., et al.
Published: (2024)

Prediction of novel ordered phases in U-X (X= Zr, Sc, Ti, V, Cr, Y, Nb, Mo, Hf, Ta, W) binary alloys under high pressure
by: Pan, Xiao L., et al.
Published: (2024)

MBFormer: A General Transformer-based Learning Paradigm for Many-body Interactions in Real Materials
by: Hou, Bowen, et al.
Published: (2025)

Interface-dependent Phase Transitions and Ultrafast Hydrogen Superionic Diffusion of H2O Ice
by: Hou, Pengfei, et al.
Published: (2026)

Mechanical stability conditions for 3D and 2D crystals under arbitrary load
by: Maździarz, Marcin
Published: (2024)

The chemisorption thermodynamics of O$_2$ and H$_2$O on AFM UO$_2$ surfaces unraveled by DFT+U-D3 study
by: Huang, Yang, et al.
Published: (2025)

Machine Learning Interatomic Potentials Enable Molecular Dynamics Simulations of Doped MoS2
by: Faiyad, Abrar, et al.
Published: (2025)

Transforming Acidic Corrosion and Embrittlement into a Hydrogen-Trapping Cage
by: Chen, Ankang, et al.
Published: (2025)

Ternary Phase Diagram of Nitrogen Doped Lutetium Hydrides
by: Gubler, Moritz, et al.
Published: (2023)

Primary Defect Production in Doped Iron Grain Boundaries during Low Energy Collision Cascades
by: Zhang, Yang, et al.
Published: (2024)

Distortion-Driven Carrier Decoupling in Doped LiMgPO4
by: Zheng, Zhihua, et al.
Published: (2025)

Quantum Anharmonic Effects in Hydrogen-Bond Symmetrization of High-Pressure Ice
by: Zhang, Qi, et al.
Published: (2025)

Advances in modeling complex materials: The rise of neuroevolution potentials
by: Ying, Penghua, et al.
Published: (2025)

Theoretical Study on the Structural and Thermodynamic Properties of U-He compounds under High Pressure
by: Cao, Ye, et al.
Published: (2024)

Atomistic Modelling of High-Entropy Layered Anodes and Their Electrolyte Interface
by: Bano, Amreen, et al.
Published: (2024)

Systematic global structure search of bismuth-based binary systems under pressure using machine learning potentials
by: Wakai, Hayato, et al.
Published: (2025)

Quantum Calculations of Hydrogen Absorption and Diffusivity in Bulk $\mathrm{CeO_2}$
by: Stimac, Jared C., et al.
Published: (2024)

A Spectral-based Physics-informed Finite Operator Learning for Prediction of Mechanical Behavior of Microstructures
by: Harandi, Ali, et al.
Published: (2024)

Changes in Dislocation Punching Behavior Due to Hydrogen-Seeded Helium Bubble Growth in Tungsten
by: Hatton, Peter, et al.
Published: (2024)

Magnetic State Control of Non-van der Waals 2D Materials by Hydrogenation
by: Barnowsky, Tom, et al.
Published: (2023)