(476b) The Impact of Support in Syngas Conversion over Rh-Mn Particles on WC
Here we use first principles modeling to understand the role of Mn in the conversion of synthesis gas over WC supported Rh clusters. In a first step, we construct 22 different RhxMny clusters containing either 31 or 37 metal atoms and model their stability on a WC support. We find that a distribution of layered clusters with Mn in direct contact with the support is thermodynamically stable. We then calculate C and O binding energies to different high symmetry sites on these clusters. Subsequently, we use selected binding energies as descriptors to assign specific activities and selectivity to each of the active sites on the different clusters. We find that sites at the bottom of the supported clusters, which are mainly selective to methanol for monometallic Rh clusters, become passivated when Mn is introduced to the system. Additionally we find that a core-shell type cluster with Mn in the core and Rh in the shell shows a significantly higher activity in this catalysis and might be the most active part of the cluster distribution.
 Y. Liu, F. Göltl, I. Ro, M.R. Ball, C. Sener, I.B. Aragao, D. Zanchet, G.W. Huber, M. Mavrikakis, J.A. Dumesic, ACS Catal. 7, 4550-4563, 2017
 Y. Liu, L. Zhang, F. Göltl, M.R. Ball, I. Hermans, T.F. Kuech, M. Mavrikakis, J.A. Dumesic, ACS Catal. 8, 10707-10720, 2018