Advanced Development Strategy of Nano Catalyst and DFT Calculations for Direct Synthesis of Hydrogen Peroxide

Abstract Hydrogen peroxide is a simple oxidizing agent. Its environmental benignness and effectiveness have led to a continuous increase in its use and production. Anthraquinone autoxidation (the AO process) is generally used to manufacture hydrogen peroxide (H₂O₂); however, this complex multi‐stage process releases large amounts of organic solvent into the environment and requires significant energy to operate. As a green and energy‐efficient production method, the direct synthesis of hydrogen peroxide (DSHP) from molecular hydrogen and oxygen can overcome the disadvantages of the AO process. However, DSHP has remained challenging until recently as severe mass‐transfer limitations and unavoidable side reactions result in insufficient selectivity for H₂O₂. However, beyond the conventional development methods for catalysts, recent advances in chemical and engineering fields can appreciably assist in the discovery of a “dream catalyst” for DSHP; high‐end computational methods and the facile surface‐controllable syntheses of nanocatalysts. This review addresses how a combination of density functional theory (DFT) calculations and nanocatalyst synthesis technologies lead to the development of high‐performance catalysts for DSHP, and provides guidelines on efficient methodologies for the development of catalysts through the use of cutting edge technologies.