2025年3月1日 · Efficient LuH3 catalyst for water splitting designed via first-principle calculation. LuH3 ensures structural stability, ideal band gap, and suitable band-edge levels. Strain has minimal effect on band edge alignment, ensuring consistent performance. LuH3 monolayer absorbs efficiently in UV, visible, and near-infrared regions.

2024年8月23日 · We propose new metastable phases for N-doped Lu hydride, containing hydrogen in molecular form, stabilized by nitrogen impurities, which leads to the emergence of low-temperature, near...

2023年6月24日 · Although electron doping can not stabilize LuH 3, we find that the room-pressure stability of LuH 3 can be achieved by doping holes with concentrations in between 0.15-0.30 holes/cell. Moreover, our calculations reveal a positive dependence of superconducting transition temperature on the number of doped holes, with the highest value close to 54 K.

2023年4月9日 · Here, we report the synthesis of stable trigonal LuH 3 by hydrogenating pure lutetium which was subsequently pressurised to ∼ 2GPa in a dilute-N 2 /He-rich pressure medium. Raman spectroscopy and x-ray diffraction were …

在本文中，我们将氮掺杂LuH 3视为一种典型的复杂氢化物：通过机器学习加速的力场分子动力学，我们已经确定了氮杂质在环境压力下稳定的H 2分子的形成。

2023年12月4日 · Here, we report the synthesis of stable trigonal LuH 3 by hydrogenating pure lutetium which was subsequently pressurized to ∼ 2 GPa in a dilute- N 2 /He-rich pressure medium. Raman spectroscopy and x-ray diffraction were …

2023年4月10日 · This paper presents the calculation results of electron-phonon interactions within the LuH 2, LuH 3, and LuN systems under 0 GPa and 10 GPa via density functional theory at the GGA-PBE level.

2023年8月28日 · We show that only the phonon band structure of $ {\mathrm {LuH}}_ {3}$ can explain the reported Raman spectra due to the presence of hydrogens at the interstitial octahedral sites. However, this structure is stabilized by anharmonicity only above 6 GPa.

2023年11月20日 · It has attracted attention to room temperature superconductivity of ternary Lu-N-H systems at near ambient pressure. Here, we constructed a LuNH 3 (N-doped LuH 3) compound to predict the crystal structural at relatively low pressures. We found a stable ternary LuNH 3 structure with a tetragonal P 4 mm phase under 5 GPa.

2021年10月18日 · Two new superconducting hydrides ScH 3 (Tc ∼ 18.5 K at 131 GPa) and LuH 3 (Tc ∼ 12.4 K at 122 GPa) have been identified both with cubic structure by combining X-ray diffraction and electrical resistance techniques. Among all of the REH 3, only the superconducting properties of ScH 3 and LuH 3 have been experimentally confirmed.