Theoretical understanding of electrocatalysis beyond thermodynamic analysis

As the green and sustainable development of human society highly relies on renewable energy, it has been recognized that electrocatalysis is a key technology to this end. High efficient ways carbon-neutralization (eCO2RR), reverse artificial nitrogen cycle (RANC), oxygen chemistry (OER ORR) all can be driven by electrocatalysis. Advanced theoretical study an important means fundamentally understanding electrocatalytic reactions. Herein, we review few significant issues in First, electrochemical barriers potential effects are essential for more accurate description reaction mechanism activity. Meanwhile, consideration competitive path also one aspects, as novel insights anomalous volcano trend obtained. Finally, microenvironment exerted confined space tune capacitance interface (electro)chemical proton, resulting possibility improve activity, which opens new avenue design catalyst.