论文标题
通过在低压的金属FCC晶格中插入铵离子来对氢的金属化
Metallization of hydrogen by intercalating ammonium ions in metal fcc lattices at low pressure
论文作者
论文摘要
金属氢能够显示室温超导性，但其实验合成非常困难。因此，希望通过添加其他化学元素来降低金属氢的合成压力。但是，对于大多数氢化物而言，通过“化学预压”实现高温超导性的氢金属化仍然需要相对较高的压力，从而使实验合成变得困难。如何在低压范围（0-50 GPA）中实现高温超导性是实现超导材料实用应用的关键问题。为此，这项工作提出了将铵离子插入金属FCC晶体中的策略。周期表的高通量计算揭示了12个要素，这些要素可以在低压力下会形成动力学稳定和超导氢化物，其中最高的ALN2H8，MGN2H8和GAN2H8的超导过渡温度最高的过渡温度可以达到较高的键合，并在较高的压力范围内揭示了较高的键，并在较高的情况下揭示了较高的键，该较高的距离会揭示较高的较高的距离，以揭示较高的较高范围。 H原子连续获得电子，导致H+离子向原子H的过渡，从而促进在轻度压力下氢的金属化。我们的结果还揭示了两个强烈的线性标量关系，一个是H原子电荷与超导过渡温度，另一个是第一个电离能量与最高的超导过渡温度相比。此外，发现ZNN2H8，CDN2H8和HGN2H8是在环境压力下的超导体，并且存在间质电子的存在表明它们也是电气的，它们的工作功能相对较低（3.03、2.78和3.05 eV）暗示它们可以用作催化剂的催化剂，以用于氮的氮降低。
Metallic hydrogen is capable of showing room temperature superconductivity, but its experimental syntheses are extremely hard. Therefore, it is desirable to reduce the synthesis pressure of metallic hydrogen by adding other chemical elements. However, for most hydrides, the metallization of hydrogen by "chemical precompression" to achieve high-temperature superconductivity still requires relatively high pressure, making experimental synthesis difficult. How to achieve high-temperature superconductivity in the low-pressure range (0-50 GPa) is a key issue for realizing practical applications of superconducting materials. Toward this end, this work proposes a strategy for inserting ammonium ions in the fcc crystal of metals. High-throughput calculations of the periodic table reveal 12 elements which can form kinetically stable and superconducting hydrides at low pressures, where the highest superconducting transition temperatures of AlN2H8, MgN2H8 and GaN2H8 can reach up to 118.40, 105.09 and 104.39 K. Pressure-induced bond length changes and charge transfer reveal the physical mechanism of high-temperature superconductivity, where the H atom continuously gains electrons leading to the transition of H+ ions to atomic H, facilitating metallization of hydrogen under mild pressure. Our results also reveal two strong linear scalar relationships, one is the H-atom charge versus superconducting transition temperature and the other is the first ionization energy versus the highest superconducting transition temperature. Besides, ZnN2H8, CdN2H8, and HgN2H8 were found to be superconductors at ambient pressure, and the presence of interstitial electrons suggests that they are also electrides, whose relatively low work functions (3.03, 2.78, and 3.05 eV) imply that they can be used as catalysts for nitrogen reduction reactions as well.
