Three-Dimensional Activity Volcano Plot under an External Electric Field

An external electric field (EEF) can impact a broad range of catalytic processes beyond redox systems. Computational design catalysts under EEFs targeting specific operation conditions essentially requires accurate predictions the response complex physicochemical system to collective parameters such as EEF strength/direction and temperature. Here, we develop first-principles-based multiscale approach that enables efficient EEF-dependent kinetic modeling heterogeneous catalysis. Taking steam reforming methanol an example, find conversion rate exhibits strong nonlinear temperature EEF, optimal line constant carbon concentration defined in temperature--EEF parameter space serve powerful metrics for catalyst design. Assisted with deep neural network, establish three-dimensional activity volcano plot thousands metallic alloys.