PNNL

Abstract

Materials for hydrogen storage have been extensively explored for a few decades. Thousands of materials have been synthesized and tested, however, sparse systems could meet the practical requirements. Metalorganic hydrides discovered recently offer new opportunities. It is, however, extremely time-consuming and inefficient to experimentally screen potential materials from a large variety of metal cations and organic anions. In the present study, we performed wideranging theoretical predictions and screened more than 90 metalorganic hydrides, 20 of them were identified with both high hydrogen capacities (=5 wt%) and suitable thermodynamics (heat of H2 desorption: 25 ~ 35 kJ/mol-H2) that allows hydrogen uptake and release near ambient condition.