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Insight from first principles into the nature of the bonding between water molecules and 4d metal surfaces
 

Summary: Insight from first principles into the nature of the bonding between water
molecules and 4d metal surfaces
Javier Carrasco,1,2
Angelos Michaelides,1,2,a
and Matthias Scheffler1
1
Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany
2
Department of Chemistry, London Centre for Nanotechnology, University College London,
London WC1E 6BT, United Kingdom
Received 25 January 2009; accepted 3 April 2009; published online 11 May 2009
We address the nature of the bond between water molecules and metal surfaces through a systematic
density-functional theory DFT study of H2O monomer adsorption on a series of close-packed
transition metal surfaces: Ru 0001 , Rh 111 , Pd 111 , and Ag 111 . Aiming to understand the origin
behind energetic and structural trends along the 4d series we employ a range of analysis tools such
as the electron reactivity function, decomposition of densities of states, electron density differences,
and inspection of individual Kohn­Sham orbitals. The results obtained from our DFT calculations
allow us to rationalize the bonding between water and transition metal surfaces as a balance of
covalent and electrostatic interactions. A frontier orbital scheme based on so-called two-center
four-electron interactions between the molecular orbitals of H2O--mainly the 1b1-- and d-band

  

Source: Alavi, Ali - Department of Chemistry, University of Cambridge

 

Collections: Chemistry