(266a) Combining Quantum Chemistry with Multiscale Atomistic Reactive Simulations to Develop New Nanomaterials for Energy Applications

Critical energy applications for nanomaterials include new electrocatalysts for reduction of CO2 to ethylene or ethanol, reduction of N2 into NH3, splitting H2O into H2 and O2 gas, and also new electrolytes and cathodes for use in batteries based on Li metal anodes. To make faster progress in developing new nanomaterials to address these applications, we need improved methods for in silico optimization of nanomaterials suitable for tuning the properties at the interfaces of electrodes and electrolytes. We will discuss some of the new methods for electrocatalysis (Quantum Mechanics based Grand Canonical Potential Kinetics (GCP-K) methodology) and improved multiscale reactive force fields suitable for 10 nm (100,000 atoms) to 30 nm (million atoms) model systems and we will discuss applications to predicting Pourbaix diagrams and turn-over-frequency (TOF) as a function of applied potential for electrocatalysis and formation of the electrode-electrolyte interface (EEI) for Li anode battery applications.

The CO2RR material is based on work performed by the Liquid Sunlight Alliance, which is supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Fuels from Sunlight Hub under Award Number DE-SC0021266 (Harry Atwater, PI). The OER and HER studies were supported by the US National Science Foundation (CBET-2005250, program mgr. Bob McCabe). The ORR studies were funded by the US Office of Naval research (ONR N00014-18-1-2155). The battery applications were funded by the Hong Kong Quantum AI Lab Ltd. in the frame of the InnoHK initiative (PI Guanhua Chen).