相关论文: Machine Learning Potentials for Hydrogen Absorptio…
The kinetics of hydrogen diffusion in C15 cubic and C14 hexagonal TiCr$_2$H$_x$ (0 < $x$ <= 4) Laves-phase hydrogen storage alloys is investigated with density functional theory (DFT) and machine learning interatomic potentials (MLIPs).…
The synthesis of the high-$T_c$ superhydride CaH$_6$ has stimulated significant interest in understanding synthesis pathways for metastable hydrides. However, the microscopic mechanisms governing such hydrogenation reactions remain poorly…
In this study, we present a sophisticated hybrid machine-learning framework that significantly improves the accuracy of predicting hydrogen storage capacities in metal hydrides. This is a critical challenge due to the scarcity of…
The molecular-to-atomic liquid-liquid transition (LLT) in high-pressure hydrogen is a fundamental topic touching domains from planetary science to materials modeling. Yet, the nature of the LLT is still under debate. To resolve it,…
This study utilizes Density Functional Theory (DFT) to investigate the thermodynamic stability, elastic anisotropy, and electronic properties of C14 and C15 Laves phases within the Cr--Hf--Nb system. Both formation enthalpies and…
Machine learning interatomic potentials (MLIPs) are an emerging modeling technique that promises to provide electronic structure theory accuracy for a fraction of its cost, however, the transferability of MLIPs is a largely unknown factor.…
Safe and high-density storage of hydrogen, for a clean-fuel economy, can be realized by hydride-forming materials, but these materials should be able to store hydrogen at room temperature. Some high-entropy alloys (HEAs) have recently been…
The ability of high-entropy alloys (HEAs) for hydrogen storage is a rather new topic in the hydrogen community. HEAs with the C14 Laves phase have shown a high potential to reversibly store hydrogen at room temperature, but most of these…
This paper presents a detailed study of the hydrogen adsorption properties of small silicon-lithium binary nanoclusters. The stabilities of H2 adsorbed binary clusters are assured by maximum hardness and minimum electrophilicity principle.…
Though offering unprecedented pathways to molecular dynamics (MD) simulations of technologically-relevant materials and conditions, machine-learning interatomic potentials (MLIPs) are typically trained for ``simple'' materials and…
The hydrogen evolution reaction (HER) is central to sustainable hydrogen production, and nitrogen coordinated dual atom catalysts (DACs) offer a promising route to noble metal activity at low cost. Yet their vast compositional and…
Machine-learning interatomic potentials (MLIPs) enable large-scale atomistic simulations at moderate computational cost while retaining ab initio accuracy. MLIPs trained on coupled-cluster data, particularly CCSD(T), have emerged as a…
Several studies have been recently reported in the literature on sorption properties of MOFs with a number of organic sorbates, such as ethanol and methanol. Surprisingly, still few studies have been reported on water sorbate despite its…
Obtaining the atomistic structure and dynamics of disordered condensed phase systems from first principles remains one of the forefront challenges of chemical theory. Here we exploit recent advances in periodic electronic structure to show…
Molecular dynamics simulations combined with periodic electronic structure calculations are performed to decipher structural, thermodynamical and dynamical properties of the interfaced vs. confined water adsorbed in hexagonal 1D channels of…
Despite high interest in compact and safe storage of hydrogen in the solid-state hydride form, the design of alloys that can reversibly and quickly store hydrogen at room temperature under pressures close to atmospheric pressure is a…
Finding a suitable material for hydrogen storage at ambient atmospheric conditions is challenging for material scientists and chemists. In this work, using a first principles based cluster expansion approach, the hydrogen storage capacity…
We investigate the structural similarities between liquid water and 53 ices, including 20 knowncrystalline phases. We base such similarity comparison on the local environments that consist of atoms within a certain cutoff radius of a…
Intermetallic compounds such as {A$_{2}$B$_{7}$} alloys are promising candidates for mobile hydrogen storage applications due to their high and reversible hydrogen absorption capacity. We compute the absorption isotherm of…
The local hydration around tetrameric Hb in its T$_0$ and R$_4$ conformational substates is analyzed based on molecular dynamics simulations. Analysis of the local hydrophobicity (LH) for all residues at the $\alpha_1 \beta_2$ and $\alpha_2…