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
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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