相关论文: Machine Learning Potentials for Hydrogen Absorptio…
We present the direct detection of molecular hydrogen at the highest redshift known today (z_abs=4.224) in a Damped Lyman-alpha (DLA) system toward the quasar PSS J1443+2724. This absorber is remarkable for having one of the highest…
In this present investigation, we discussed the synthesis, microstructure, and hydrogen storage behavior intermetallic Laves phase in a hexanal TiVZrMnCoFe high entropy alloy. In this HEA, three elements are hydride-forming elements and the…
Metal-organic frameworks (MOFs) incorporating open metal sites (OMS) have been identified as promising sorbents for many societally relevant-adsorption applications including CO$_2$ capture, natural gas purification and H$_2$ storage. It is…
Y$_{0.9}$Gd$_{0.1}$Fe$_{2}$, which crystallizes in a C15 cubic structure, can absorb up to 5 H/f.u. and its pressure-composition isotherm displays a multiplateau behavior related to the existence of several hydrides with different crystal…
Modeling the response of material and chemical systems to electric fields remains a longstanding challenge. Machine learning interatomic potentials (MLIPs) offer an efficient and scalable alternative to quantum mechanical methods but do not…
The complexity of the topological and combinatorial configuration space of MXenes can give rise to gigantic design challenges that cannot be addressed through traditional experimental or routine theoretical approaches. To this end, we…
We simulate high-pressure hydrogen in its liquid phase close to molecular dissociation using a machine-learned interatomic potential. The model is trained with density functional theory (DFT) forces and energies, with the…
Interfacial behaviours in multiphase systems containing H2 are crucial to underground H2 storage but are not well understood. Molecular dynamics simulations were conducted to study interfacial properties of the H2O+H2 and…
A new molecular hydrogen cloud is found in the sub-damped Ly-alpha absorber [log N(HI)=19.88+/-0.05] at the redshift z=1.15 toward the bright quasar HE0515-4414 (zem = 1.71). More than 30 absorption features in the Lyman band system of H2…
Metal-organic frameworks (MOFs) with ultra-small pores offer an optimal environment to effectively capture guest molecules such as CO2. Subtle local dynamics of their frameworks, either throughout reorientation of functional groups grafted…
Lyman- and Werner-band absorption of molecular hydrogen (H$_2$) is detected in $\sim$50% of low redshift ($z<1$) DLAs/sub-DLAs with $N$(H$_2$) > 10$^{14.4}$ cm$^{-2}$. However the true origin(s) of the H$_2$ bearing gas remain elusive. Here…
The transition to a low-carbon economy demands efficient and sustainable energy-storage solutions, with hydrogen emerging as a promising clean-energy carrier and with metal hydrides recognized for their hydrogen-storage capacity. Here, we…
Machine learning interatomic potentials (MLIPs) are routinely used to model diverse atomistic phenomena, yet parameterizing them to accurately capture solid-state phase transformations remains difficult. We present error metrics and…
Understanding hydrogen diffusion is critical for improving the reliability and performance of oxide thin-film transistors (TFTs), where hydrogen plays a key role in carrier modulation and bias instability. In this work, we investigate…
Computational studies of liquid water and its phase transition into vapor have traditionally been performed using classical water models. Here we utilize the Deep Potential methodology -- a machine learning approach -- to study this…
The Lithium-Boron Reactive Hydride Composite System (Li-RHC) (2 LiH + MgB$_{2}$ / 2 LiBH$_{4}$ + MgH$_{2}$) is a high-temperature hydrogen storage material suitable for energy storage applications. Herein, a comprehensive gas-solid kinetic…
In the use of hydrogen as large-scale energy vector, metal hydrides based on intermetallic compounds play a key role, thanks to mild temperatures and pressures required for the storage. It is increasingly necessary to develop hydrogen-based…
Understanding and predicting the behavior of liquid matter across length scales, using only the microscopic interactions encoded in the Schr\"odinger equation, remains a central challenge in the physical sciences. Achieving this goal…
Understanding the structure and thermodynamics of solvated ions is essential for advancing applications in electrochemistry, water treatment, and energy storage. While ab initio molecular dynamics methods are highly accurate, they are…
The absorption energy of atomic hydrogen at rotated graphene bilayers is studied using ab initio methods based on the density functional theory including van der Waals interactions. We find that, due to the surface corrugation induced by…