Density Functional Theory for Electrocatalytic Energy Conversion

Electrocatalytic technology plays an important role in advancing green and sustainable energy. Various significant electrocatalytic reactions, such as hydrogen evolution reaction (HER), oxygen reduction reaction (ORR), and nitrogen reduction reaction (NRR), have huge potential in green energy conversion. However, the conversion efficiency is limited by slow kinetic processes and high reaction overpotentials. Therefore, the development of electrocatalysts with high catalytic activity and selectivity is of paramount importance. Based on density functional theory (DFT), theoretical calculations can not only analyze the electrocatalytic reaction processes from the perspective of molecular structure and energy but also provide an in-depth understanding of the electronic structures of the catalysts and establish the structure–activity relationships between catalysts and electrocatalytic reactions. Thus, DFT calculations can offer theoretical basis and guidance for the design and preparation of efficient electrocatalysts. In this chapter, we will introduce some DFT calculation methods and several electrocatalytic reactions, aiming to help readers understand how DFT calculations are applied to electrocatalytic energy conversion.