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Proton-coupled electron transfer (PCET)is the key step for energy conversion in electrocatalysis. Atomic-scale simulation performs as an indispensable tool to provide microscopic understanding of PCET. However,consideration of the quantum nature of transferring protons under an exact grand canonical(GC) constant potential condition is a great challenge for theoreticalelectrocatalysis. Here, we d…
At the core of the pursuit of energy and environmental sustainability is the management of carbon and nitrogen cycles to produce high-value carbon-based fuels and nitrogen-based chemicals through new catalytic processes with high efficiency and minimal environmental impact. Electrocatalytic reactions, driven by solar/wind electricity, allow the conversion of CO2,N2,and nitrate, into chemicals an…
This report focuses on the fundamental research of phenomenon-driven deep learning. It will cover common phenomena such as the frequency principle and condensation phenomena, and aim to understand why neural networks exhibit good generalization ability under over-parameterization. On the application side, we will discuss the acceleration of combustion simulations using neural network algorithms.