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Adsorption of formate species on Cu(h,k,l) low index surfaces

DOI: 10.1016/j.susc.2016.05.002 DOI Help

Authors: Arunabhiram Chutia (UK Catalysis Hub; University College London) , Ian P. Silverwood (UK Catalysis Hub; University College London) , Matthew R. Farrow (University College London) , David O. Scanlon (University College London; Diamond Light Source) , Peter P. Wells (UK Catalysis Hub) , Michael Bowker (UK Catalysis Hub; University of Cardiff) , Stewart F. Parker (UK Catalysis Hub; ISIS Facility) , C. Richard A. Catlow (UK Catalysis Hub; University College London; Cardiff University)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Surface Science , VOL 653 , PAGES 45 - 54

State: Published (Approved)
Published: November 2016

Open Access Open Access

Abstract: We report a density functional theory study on the relative stability of formate species on Cu(h,k,l) low index surfaces using a range of exchange-correlation functionals. We find that these functionals predict similar geometries for the formate molecule adsorbed on the Cu surface. A comparison of the calculated vibrational transition energies of a perpendicular configuration of formate on Cu surface shows an excellent agreement with the experimental spectrum obtained from inelastic neutron spectroscopy. From the calculations on adsorption energy we find that formate is most stable on the Cu(110) surface as compared to Cu(111) and Cu(100) surfaces. Bader analysis shows that this feature could be related to the higher charge transfer from the Cu(110) surface and optimum charge density at the interfacial region due to bidirectional electron transfer between the formate and the Cu surface. Analysis of the partial density of states finds that in the –5.5 eV to –4.0 eV region, hybridization between O p and the non-axial Cu dyz and dxz orbitals takes place on the Cu(110) surface, which is energetically more favourable than on the other surfaces.

Journal Keywords: Density functional theory; Inelastic neutron scattering spectroscopy; Formate stability; Charge transfer; Hybridization; Non-axial Cu d–orbital

Subject Areas: Chemistry

Instruments: B18-Core EXAFS