H2O2 electrosynthesis and emerging applications, challenges, and opportunities: A computational perspective

Sustainable H2O2 synthesis via electrochemical routes has shown great promise for small-, medium-, and large-scale local production of this valuable and green chemical oxidant. The H2O2 produced can be used in a variety of on-site applications that require H2O2 as an oxidizing agent, such as water disinfection, sanitization, and energy storage and generation. This contribution overviews the computational achievements to date to comprehend the difficulties and offer suggestions for selective electrosynthesis of H2O2 as well as the remaining challenges that must be addressed. It also highlights the power of computational materials design in narrowing down the list of potentially interesting materials for electrosynthesis of H2O2. The emerging applications for H2O2 as an energy carrier and as fuel are also discussed, as well as a perspective on what challenges computational approaches should focus on to accelerate the widespread application of those technologies.