Atom-superposition electron-delocalization molecular orbital theory

Mahendru and Anderson (321) recently examined the pathways in Table I for the OER by using atom superposition and electron delocalization molecular orbital theory (260). These calculations favored the scheme of Tseung et al. (297, 298) and Kobussen et al. (312, 316) in which O—O bonding is established through the formation of —O—OH species which, follow-... 

Anderson and Grantscharova conducted one of the first studies on the CO oxidation on Pt using a molecular orbital theory with a simple molecular model.113 They used an atom superposition and electron delocalization molecular orbital (ASED-MO) method to investigate the electrochemical oxidation of the adsorbed CO on the Pt anodes. They found that the interaction of CO(ads) with the oxidant OH(ads) was effective only at high surface coverage. 

Some of the first quantum-mechanical descriptions of the electrochemical interface were developed by Anderson, utilizing an atom superposition and electron delocalization molecular orbital method (ASED-MO) to generate potential surfaces for the reactant and product states using a cluster model of the electrode surface [27,32,34,49,50]. The activation barrier and equilibrium potential were extracted from the potential surfaces in a manner reminiscent of Marcus theory [51]. Recently, this approach has been... 

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