Lowering Energy Barriers in Surface Reactions through Concerted Reaction Mechanisms

Abstract

Any technologically important chemical reaction typically involves a number of different elementary reaction steps consisting of bond-breaking and bond-making processes. Usually, one assumes that such complex chemical reactions occur in a stepwise fashion where one single bond is made or broken at a time. Using first-principles calculations based on density functional theory we show that the barriers of rate-limiting steps for technologically relevant surface reactions are significantly reduced if concerted reaction mechanisms are taken into account.