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Philip E. Hoggan Quantum Monte Carlo simulation of carbon monoxide reactivity when adsorbed at metal and oxide catalyst surfaces: Trial wave-functions with exponential type basis and quasi-exact three-body correlation International Journal of Quantum Chemistry 113

Version of Record online: 23 FEB 2012 | DOI: 10.1002/qua.24028

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Quantum Monte Carlo (QMC) methods are used to study metal and oxide catalysts of the water gas shift reaction, with the ultimate goal to produce hydrogen, a clean and sustainable fuel. QMC is chosen because of the need to account accurately for the varying electron correlation during reactions. The activation barrier for the initial, rate-limiting step, leading to a stabilized intermediate species is obtained here for the first time.

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