Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening.
Computational screening techniques have been found to be an effective alternative to the trial and error of experimentation for discovery of new materials. With increased interest in development of advanced electrical energy storage systems, it is essential to find new electrolytes that function effectively. This Perspective reviews various methods for screening electrolytes and then describes a hierarchical computational scheme to screen multiple properties of advanced electrical energy storage electrolytes using high-throughput quantum chemical calculations. The approach effectively down-selects a large pool of candidates based on successive property evaluation. As an example, results of screening are presented for redox potentials, solvation energies, and structural changes of ∼1400 organic molecules for nonaqueous redox flow batteries. Importantly, on the basis of high-throughput screening, in silico design of suitable candidate molecules for synthesis and electrochemical testing can be achieved. We anticipate that the computational approach described in this Perspective coupled with experimentation will have a significant role to play in the discovery of materials for future energy needs.
†Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439, United States.
Lei
L
Cheng
†Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439, United States.
Rajeev S
RS
Assary
‡Environmental Energy Technologies Division, Lawrence Berkeley Laboratory, Berkeley, California 94720, United States.
Xiaohui
X
Qu
‡Environmental Energy Technologies Division, Lawrence Berkeley Laboratory, Berkeley, California 94720, United States.
Anubhav
A
Jain
§Department of NanoEngineering, University of California, San Diego, La Jolla, California 92093, United States.
Shyue Ping
SP
Ong
‡Environmental Energy Technologies Division, Lawrence Berkeley Laboratory, Berkeley, California 94720, United States.
Nav Nidhi
NN
Rajput
‡Environmental Energy Technologies Division, Lawrence Berkeley Laboratory, Berkeley, California 94720, United States.
Kristin
K
Persson
†Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439, United States.
Larry A
LA
Curtiss