Simulation of hydrogen adsorption in hierarchical silicalite: Role of electrostatics and surface chemistry
Fuente:
arXiv
Saved in:
| Main Authors: | Gautam, Siddharth, Cole, David R., Dudás, Zoltán Imre, Dhiman, Indu |
|---|---|
| Format: | Preprint |
| Published: |
2024
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Mixtures of Ethane with CO$_2$ and Water Simulated in ZSM-22: The Role of Polarity and Hydrogen Bonding
by: Kummali, Mohammed Musthafa, et al.
Published: (2024)
by: Kummali, Mohammed Musthafa, et al.
Published: (2024)
Time-dependent density-functional study of hydrogen adsorption and scattering on graphene surfaces
by: Taylor, Samuel S., et al.
Published: (2024)
by: Taylor, Samuel S., et al.
Published: (2024)
Water adsorption on a model silicate surface: wollastonite (100)
by: Lezuo, Luca, et al.
Published: (2026)
by: Lezuo, Luca, et al.
Published: (2026)
Nonadiabatic reactive scattering of hydrogen on different surface facets of copper
by: Stark, Wojciech G., et al.
Published: (2025)
by: Stark, Wojciech G., et al.
Published: (2025)
Molecular electrostatic potentials from machine learning models for dipole and quadrupole predictions
by: Muuga, Kadri, et al.
Published: (2026)
by: Muuga, Kadri, et al.
Published: (2026)
Tuning the properties of metal surfaces by alloying: a DFT study of H2, O2, and H2O adsorption on Ni-Fe surfaces
by: Li, Changyuan, et al.
Published: (2024)
by: Li, Changyuan, et al.
Published: (2024)
A combined statistical mechanical and ab initio approach to understanding H2O/CO2 co-adsorption in mmen-Mg2(dobpdc)
by: Owens, Jonathan R., et al.
Published: (2025)
by: Owens, Jonathan R., et al.
Published: (2025)
Ab initio surface chemistry with chemical accuracy
by: Ye, Hong-Zhou, et al.
Published: (2023)
by: Ye, Hong-Zhou, et al.
Published: (2023)
An accurate and efficient framework for modelling the surface chemistry of ionic materials
by: Shi, Benjamin X., et al.
Published: (2024)
by: Shi, Benjamin X., et al.
Published: (2024)
Topological iron silicide with H* intermediate modulated surface for efficient electrocatalytic hydrogenation of nitrobenzene in neutral medium
by: Wang, Yuchen, et al.
Published: (2024)
by: Wang, Yuchen, et al.
Published: (2024)
Surface adsorption at the thermodynamic limit using periodic DLPNO-MP2 theory: A study of CO on MgO at dilute and dense coverages
by: Zhu, Andrew, et al.
Published: (2025)
by: Zhu, Andrew, et al.
Published: (2025)
Interplay between electronic and phononic energy dissipation channels in the adsorption of CO on Cu(110)
by: Tachino, Carmen A., et al.
Published: (2025)
by: Tachino, Carmen A., et al.
Published: (2025)
Ca-dimers, solvent layering, and dominant electrochemically active species in Ca(BH$_4$)$_2$ in THF
by: Matias, Ana Sanz, et al.
Published: (2023)
by: Matias, Ana Sanz, et al.
Published: (2023)
Atomistic understanding of hydrogen coverage on RuO2(110) surface under electrochemical conditions from ab initio statistical thermodynamics
by: Zhang, Lei, et al.
Published: (2024)
by: Zhang, Lei, et al.
Published: (2024)
Statistics makes a difference: Machine learning adsorption dynamics of functionalized cyclooctine on Si(001) at DFT accuracy
by: Weiske, Hendrik, et al.
Published: (2025)
by: Weiske, Hendrik, et al.
Published: (2025)
The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project
by: Sun, Qiming, et al.
Published: (2026)
by: Sun, Qiming, et al.
Published: (2026)
Polarizable atomic multipoles for learning long-range electrostatics
by: Kim, Dongjin, et al.
Published: (2026)
by: Kim, Dongjin, et al.
Published: (2026)
Adsorption energies and decomposition barrier heights for ethylene carbonate on the surface of lithium from cluster-based quantum chemistry
by: Vo, Ethan A., et al.
Published: (2026)
by: Vo, Ethan A., et al.
Published: (2026)
Atomistic catalyst polarization stemming hydrogen generation from CH4
by: Wang, Sanmei, et al.
Published: (2024)
by: Wang, Sanmei, et al.
Published: (2024)
Interactive framework for techno-economic meta-analysis of marine hydrogen transportation
by: Hanssens, Lucas, et al.
Published: (2025)
by: Hanssens, Lucas, et al.
Published: (2025)
Epitaxial hexagonal boron nitride for hydrogen generation by radiolysis of interfacial water
by: Binder, Johannes, et al.
Published: (2022)
by: Binder, Johannes, et al.
Published: (2022)
Mixed platinum and zirconia powder as electrocatalyst for hydrogen evolution and oxidation reaction
by: Minelli, Simone, et al.
Published: (2025)
by: Minelli, Simone, et al.
Published: (2025)
An Update to Isomers of Rydberg Excitations in Argon Clusters
by: Dhiman, Mukul, et al.
Published: (2024)
by: Dhiman, Mukul, et al.
Published: (2024)
In situ 2D visualization of hydrogen entry into Zn-coated steels in NaCl solutions: Roles of Zn dissolution and potential distribution
by: Kakinuma, Hiroshi, et al.
Published: (2025)
by: Kakinuma, Hiroshi, et al.
Published: (2025)
CO2 adsorption mechanisms in hydrated silica nanopores: Insights from grand canonical Monte Carlo to classical and ab initio molecular dynamics
by: Shi, Jihong, et al.
Published: (2025)
by: Shi, Jihong, et al.
Published: (2025)
Extended study of crystal structures, optical properties and vibrational spectra of polar 2-aminopyrimidinium hydrogen phosphite and bis(2-aminopyrimidinium) sulfate monohydrate and two 2-aminopyrimidinium hydrogen sulfate polymorphs
by: Matulkova, Irena, et al.
Published: (2025)
by: Matulkova, Irena, et al.
Published: (2025)
Spin covalent chemistry of carbon
by: Sheka, E. F.
Published: (2025)
by: Sheka, E. F.
Published: (2025)
Unsupervised learning of representative local atomic arrangements in molecular dynamics data
by: Roncoroni, Fabrice, et al.
Published: (2023)
by: Roncoroni, Fabrice, et al.
Published: (2023)
Half Heusler alloy CoVSn as self-supported electrocatalyst for hydrogen evolution reaction
by: Gujjar, Deepak, et al.
Published: (2024)
by: Gujjar, Deepak, et al.
Published: (2024)
Evidence for supramolecular dynamics of non-hydrogen bonding polar van der Waals liquids
by: Patil, Shalin, et al.
Published: (2025)
by: Patil, Shalin, et al.
Published: (2025)
Crystallographic control of hydrogen ingress in bcc-Iron: Insights from ab initio simulations
by: Meier, Lukas, et al.
Published: (2025)
by: Meier, Lukas, et al.
Published: (2025)
A foundation model for atomistic materials chemistry
by: Batatia, Ilyes, et al.
Published: (2023)
by: Batatia, Ilyes, et al.
Published: (2023)
Catalight -- an open source automated photocatalytic reactor package illustrated through plasmonic acetylene hydrogenation
by: Bourgeois, B. B., et al.
Published: (2025)
by: Bourgeois, B. B., et al.
Published: (2025)
Variational Lang-Firsov approach plus Møller-Plesset perturbation theory with applications to ab initio polariton chemistry
by: Cui, Zhi-Hao, et al.
Published: (2023)
by: Cui, Zhi-Hao, et al.
Published: (2023)
Adsorption of molecular hydrogen on honeycomb ZnO monolayers: A quantum density-functional theory perspective
by: Martinez-Mesa, Aliezer, et al.
Published: (2024)
by: Martinez-Mesa, Aliezer, et al.
Published: (2024)
Unifying the description of hydrocarbons and hydrogenated carbon materials with a chemically reactive machine learning interatomic potential
by: Ibragimova, Rina, et al.
Published: (2024)
by: Ibragimova, Rina, et al.
Published: (2024)
Picosecond lifetimes of hydrogen bonds in the halide perovskite CH$_3$NH$_3$PbBr$_3$
by: Garrote-Márquez, Alejandro, et al.
Published: (2024)
by: Garrote-Márquez, Alejandro, et al.
Published: (2024)
Tailored heat treatments to characterise the fracture resistance of critical weld regions in hydrogen transmission pipelines
by: Chalfoun, D. R., et al.
Published: (2025)
by: Chalfoun, D. R., et al.
Published: (2025)
New insights into hydrogen-assisted intergranular cracking in nickel
by: Quan, S., et al.
Published: (2025)
by: Quan, S., et al.
Published: (2025)
Phase and sulfur vacancy engineering in cadmium sulfide for boosting hydrogen production from catalytic plastic waste photoconversion
by: Nguyen, Thanh Tam, et al.
Published: (2025)
by: Nguyen, Thanh Tam, et al.
Published: (2025)
Similar Items
-
Mixtures of Ethane with CO$_2$ and Water Simulated in ZSM-22: The Role of Polarity and Hydrogen Bonding
by: Kummali, Mohammed Musthafa, et al.
Published: (2024) -
Time-dependent density-functional study of hydrogen adsorption and scattering on graphene surfaces
by: Taylor, Samuel S., et al.
Published: (2024) -
Water adsorption on a model silicate surface: wollastonite (100)
by: Lezuo, Luca, et al.
Published: (2026) -
Nonadiabatic reactive scattering of hydrogen on different surface facets of copper
by: Stark, Wojciech G., et al.
Published: (2025) -
Molecular electrostatic potentials from machine learning models for dipole and quadrupole predictions
by: Muuga, Kadri, et al.
Published: (2026)