A (T-P) phase diagram of hydrogen storage on (N4C3H)6Li6 and the possibility of an associated new functional material

TL;DR

This study presents a temperature-pressure phase diagram for hydrogen storage on a specific lithium-nitrogen-carbon cluster and explores the potential of creating a new functional material for hydrogen storage applications.

Contribution

The paper introduces a detailed phase diagram for hydrogen adsorption on (N4C3H)6Li6 and investigates the feasibility of developing a novel 3D functional material for hydrogen storage.

Findings

Hydrogen adsorption behavior mapped across temperature and pressure.

Potential for a new functional material based on the studied cluster.

Phase diagram provides insights into optimal storage conditions.

Abstract

A temperature-pressure phase diagram has been generated through the study of hydrogen adsorption on the (N_4 C_3 H)_6Li_6 cluster at the B3LYP/6-31G(d) level of theory. Possibility of hydrogen storage in an associated 3D functional material has been also explored.