Effect of electronic structures on catalytic properties of CuNi alloy and Pd in MeOH-related reactions
Abstract
We investigated the catalytic properties of a CuNi solid solution and Pd for methanol-related reactions and associated valence electronic structures. Calculations and X-ray photoelectron spectroscopy measurements revealed that the CuNi alloy has a similar valence electronic structure to Pd and hence they exhibited similar CO selectivities in steam reforming of methanol and decomposition of methanol. Samples prepared by various processes were found to have similar CO selectivities. We conjecture that alloying of Cu and Ni dramatically alters the valence electronic structures, making it similar to that of Pd so that the alloy exhibits similar catalytic properties to Pd. First-principles slab calculations of surface electronic structures support this conjecture.
- Publication:
-
Journal of Chemical Physics
- Pub Date:
- April 2013
- DOI:
- 10.1063/1.4798932
- Bibcode:
- 2013JChPh.138n4701T
- Keywords:
-
- ab initio calculations;
- catalysis;
- copper alloys;
- decomposition;
- hydrogenation;
- molecular electronic states;
- nickel alloys;
- organic compounds;
- palladium;
- solid solutions;
- X-ray photoelectron spectra;
- 82.65.+r;
- 82.80.Pv;
- 33.60.+q;
- 31.15.A-;
- Surface and interface chemistry;
- heterogeneous catalysis at surfaces;
- Electron spectroscopy;
- Photoelectron spectra;
- Ab initio calculations