2022年7月15日 · NH 3 emission during decomposition of LiNH 2-LiH composite reduces hydrogen storage capacity and poisons fuel cell catalysts. The idea of sandwiching LiNH 2-LiH pellet with LiH layers (10–30 wt%), reacting with NH 3 and transforming into H 2 is proposed.

On the basis of ab initio molecular dynamics simulations, we propose that the Fm 3̅ m symmetry of the high-temperature (above 356 K) phase of Li 2 NH results from dynamical disorder due to fast diffusion of Li interstitials and a slower diffusion of Li vacancies.

2018年2月25日 · Addition of 1 wt% of CeF 4 shows a remarkable catalytic effect in improving hydrogen storage kinetic and cyclic properties; reducing dehydrogenation temperature, and suppressing the NH 3 emission in the LiNH 2-LiH composite. The XRD, Raman and XPS results confirm that the improvements should be due to the in situ formed F-containing CeF x ...

2004年9月14日 · The decomposition of lithium amide (LiNH2) to lithium imide (Li2NH) and ammonia (NH3) with and without high-energy ball milling is investigated to lay a foundation for identifying methods to ...

2011年6月21日 · On the basis of ab initio simulations, we identified possible microscopic pathways for the Li2NH + H2 → LiNH2 + LiH rehydrogenation reaction of Li imide. Dissociative chemisorption of H2 at the...

2013年11月8日 · Li3N can react with LiBr to form lithium nitride bromide Li13N4Br which has been proposed as solid electrolyte for batteries. The decompositions of LiNH2 and Li2NH with and without promoter were investigated by using temperature programmed decomposition (TPD) and X-ray diffraction (XRD) techniques.

作者采用deepmd辅助的先进分子动力学模拟手段，以亚氨基锂（li2nh) 催化nh3分解生成h2和n2反应为例，在实验温度750 k下对催化过程进行了空前复杂的原子尺度动态模拟，为nh3解离过程展示了完整的原位动态图景。

The crystal structure and the locations of the hydrogen of lithium imide （Li2NH） are studied by first-principle plane wave pseudopotential method based on the density function theory（DFT）. Three models are used to investigating the effects of the Li, N and nearest-neighbor N—H bonds to N—H bond orientation, respectively.

2019年6月26日 · The density function theory has been used to find the structural and optoelectronic properties of the Li2NH compound. The exchange-correlation functional based GGA (generalized gradient approximation) is applied for …

2001年3月15日 · X-ray photoelectron spectroscopy (XPS) is used to probe the surface layer and element composition of Li-metal electrodes before and after contact with polymer electrolytes containing LiN (SO 2 CF 3) 2 (LiTFSI) or LiBF 4. Native film on as-received metallic lithium was composed of Li 2 CO 3 /LiOH in the outer layer and Li 2 O in the inner layer.