Computer-aided discovery of a metal–organic framework with superior oxygen uptake

• DOI: 10.1038/s41467-018-03892-8
• Publication Date: 2018-04-11T14:18:55Z
• Authors: Peyman Z. Moghadam; Timur Islamoglu; Subhadip Goswami; Jason Exley; Marcus Fantham; Clemens F. Kaminski; Randall Q. Snurr; Omar K. Farha; David Fairen-Jimenez
• Keywords: Oxygen storage

Abstract Current advances in materials science have resulted the rapid emergence of thousands functional adsorbent recent years. This clearly creates multiple opportunities for their potential application, but it also following challenge: how does one identify most promising structures, among possibilities, a particular application? Here, we present case computer-aided material discovery, which complete full cycle from computational screening metal–organic framework oxygen storage, to identification, synthesis and measurement adsorption top-ranked structure. We introduce an interactive visualization concept analyze over 1000 unique structure–property plots five dimensions delimit relationships between structural properties performance at different pressures 2932 already-synthesized structures. report world-record holding UMCM-152, delivers 22.5% more than best known date, our knowledge.