Metallization and superconductivity of NBH₁₂ compounds stabilized by dihydrogen bonds

Abstract

As the most promising hydrogen storage material, ammonia borane (NH3BH3, AB) has been the subject of study in a variety of scientific fields. Here, we predict for the first time...

Strategies for improving the superconductivity of hydrides under high pressure

“…The study predicted a T c exceeding 24 K at 20 GPa and reaching 43.7 K at 90 GPa. In 2022, Shi et al employed particle swarm optimization algorithms and density functional theory calculations to predict an AB-(H 2 ) 3 phase (AB representing ammonia borane) with a stable crystal structure over a wide pressure range from 20 to 240 GPa [140]. By inserting hydrogen molecules into AB, the researchers created a network of dihydrogen bonds that significantly stabilized the structure and reduced the metallization pressure from 600 to 240 GPa.…”