FIRST PRINCIPLES DESCRIPTORS FOR IDENTIFYING MOLECULAR CO-CATALYSTS THAT FACILITATE EFFICIENT ELECTROREDUCTIONS FOR RENEWABLE ENERGY

摘要

Long-term human sustainability requires the development of efficient chemical processes that renewably generate 'carbon-neutral' chemicals and fuels. Although such processes often involve highly unfavorable thermodynamics and kinetics, electrocatalysis is a possible means to carry out this chemistry. Numerous groups have suggested that CO2 can act as a domestic feedstock to produce renewable chemicals and fuels, but we presently lack the fundamental understanding needed to rationally carry out electrochemical processes that efficiently transfer protons and electrons.