Rational optimization of Li3OCl/Br antiperovskite superionic conductors

Posted on

Zhi Deng has just published his first paper titled “Rational Composition Optimization of the Lithium-Rich Li3OCl1–xBrx Anti-Perovskite Superionic Conductors” in Chemistry of Materials! In this work, we present a rational composition optimization strategy for maximizing the Li+ conductivity in the lithium-rich anti-perovskites (LRAPs) guided by a combination of first-principles calculations and percolation theory. We predict that the Li3OCl0.75Br0.25 to have a higher Li+ conductivity than Li3OCl0.5Br0.5, the highest conductivity LRAP identified experimentally thus far. These results highlight that there is scope for further enhancing the conductivity in the LRAP chemistry. The general approach developed can potentially be extended to other ion-conducting systems, such as the structurally similar perovskite oxygen-ion conductors of interest in solid-oxide fuel cells as well as other superionic conductors.


We are hiring!

Posted on

We are seeking to fill one postdoc position. Successful candidate will have the opportunity to lead exciting projects that integrate advanced first principles methods, information technology and experiments (through external collaborations) to develop novel materials in energy storage and solid-state lighting. Interested candidates should send their resume and a list of three references to Dr. Ong.


Li10SnP2S12 experimentally verified

Posted on

A recent publication in JACS, “Li10SnP2S12: An Affordable Lithium Superionic Conductor” ( ) provides experimental validation of one of Prof Ong’s computational predictions. In an paper published in Energy and Environmental Science earlier this year, Prof Ong and colleagues predicted using advanced ab initio molecular dynamics simulations that Sn substitution for Ge in the Li10GeP2S12 superionic conductor would result in a material with similar ionic conductivity at a substantially reduced cost. Check out the computational paper in our publications section and hit the link above for the experimental paper.