Metallization of hydrogen by intercalating ammonium ions in metal fcc lattices at lower pressure

Abstract

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 lower-pressure range (≤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 that can form kinetically stable and superconducting hydrides at lower pressures, where the highest superconducting transition temperatures of AlN2H8, MgN2H8, and GaN2H8 can reach up to 118, 105, and 104 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 less extreme high pressure. Our results also reveal two strong linear scalar relationships: one is the H-atom charge vs superconducting transition temperature, and the other is the first ionization energy vs the highest superconducting transition temperature. In addition, 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.