Ab initio molecular dynamics of reactive scattering of hydrogen from CO/Ru(0001)

Mark Wijzenbroek
Ab initio molecular dynamics of reactive scattering of hydrogen from CO/Ru(0001)

The dissociation of hydrogen on a metal surface is an elementary step in many reactions on metal surfaces. For the dissociation of H2 on Ru(0001), it is known from experiments that CO blocks favourable pathways to reaction. In a previous theoretical study however, this could not yet be described accurately. The reaction probability was considerably underestimated compared to experimental data, but it was unclear precisely why this discrepancy occurred. As surface temperature and CO motion may play a role in the dynamics, ab initio molecular dynamics calculations will be performed on this system with an exchange-correlation functional which was found to work well for H2 dissociation on bare Ru(0001), to elucidate whether the use of an improved exchange-correlation functional, the inclusion of surface temperature effects, or both can explain the observed discrepancies.

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