Skip to main content Accessibility help
×
Home

Novel Solid State Hybrid QM/MM Embedding Investigation into Methanol Synthesis over Cu Supported on ZnO Catalysts

  • Samuel A. French (a1), S. T. Bromley (a1), A. A. Sokol (a1), C. R. A. Catlow (a1), J. Kendrick (a2), S. Rogers (a2) and P. Sherwood (a3)...

Abstract

A new solid-state embedding approach has been developed which focuses on modelling the surfaces of polar materials. The method is applied to investigate the chemisorption of pre- methanol species on the polar (000-1) surface of zincite (a major phase of zinc oxide having the wurtzite structure). Initial results include the geometries of active sites and adsorbates in different charge states.

Copyright

References

Hide All
1. Waugh, K. et al. , J. Chem. Soc. Farad. 1, 77, 3023 (1981). Froment, App. Catal. A, 112, 37 (1994). Catal. Lett., 30, 99 (1995). Nakamura, Surf. Sci., 92, 402-404 (1998). Harikumar & Rao, App. Surf. Sci. 125, 245 (1998).J.H Harding, A.H Harker, P.B. Keegstra, R. Pandey, J.M. Vail, C. Woodward. Physica B, 131, 151 (1985). A.L. Shluger, E.A. Kotomin, L.N. Kantorovich. J. Phys. C, 19, 4183 (1986). M.N. Nygren, L.G.M. Petersson, Z. Barandiaran, L. Seijo. J. Chem. Phys. 100, 2010 (1994). P.V.Sushko, A.L.Shluger and C.R.A.Catlow. Surf. Sci. 450,153 (2000).J. D. Gale, J. Chem. Soc. Faraday Trans., 93, 629 (1997).
4. Whitmore, L. et al., private communication.
5. Gay, D. H., Rohl, A. L., J. Chem. Soc. Faraday Trans., 91, 92 (1995).
6. Sherwood, P., Devries, A. H., Collins, S. J., Greatbanks, S. P., Burton, N. A., Vincent, M. A., Hillier, I. H., Faraday Discussions, 106, 79 (1997).
7. Hamprecht, F. H., Cohen, A. J., Tozer, D. J., Handy, N. C., J. Chem. Phys., 109, 6264 (1998).
8. Chinchen, G. C., Spencer, M. S., Waugh, K. C., Whan, D. A., J. Chem. Soc. Faraday Trans. I, 83, 2193 (1987).

Novel Solid State Hybrid QM/MM Embedding Investigation into Methanol Synthesis over Cu Supported on ZnO Catalysts

  • Samuel A. French (a1), S. T. Bromley (a1), A. A. Sokol (a1), C. R. A. Catlow (a1), J. Kendrick (a2), S. Rogers (a2) and P. Sherwood (a3)...

Metrics

Full text views

Total number of HTML views: 0
Total number of PDF views: 0 *
Loading metrics...

Abstract views

Total abstract views: 0 *
Loading metrics...

* Views captured on Cambridge Core between <date>. This data will be updated every 24 hours.

Usage data cannot currently be displayed