Abstract
We develop a computationally efficient scheme to determine the potentials of zero charge (pzc) of metal-water interfaces with respect to standard hydrogen electrode. We calculate the pzc of Pt(111), Au(111), Pd(111) and Ag(111) at a good accuracy using this scheme. Moreover, we find that the interface dipole potentials are almost entirely caused by charge transfer from water to the surfaces, the magnitude of which depends on the bonding strength between water and the metals, while water orientation hardly contributes at the pzc conditions.
| Original language | English |
|---|---|
| Article number | 016801 |
| Number of pages | 6 |
| Journal | Physical Review Letters |
| Volume | 119 |
| Issue number | 1 |
| Early online date | 5 Jul 2017 |
| DOIs | |
| Publication status | Published - 7 Jul 2017 |
Bibliographical note
J. Le thanks University of Aberdeen for a PhD studentship. We thank the UKCP consortium program on ARCHER, and Maxwell at University of Aberdeen for computing time. J. C. is grateful for funding support by the National Natural Science Foundation of China (Grant No. 21373166 and 21621091), and the Thousand Youth Talents Program of China.Fingerprint
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Angel Cuesta Ciscar
- School of Natural & Computing Sciences, Chemistry - Personal Chair
- Centre for Energy Transition
Person: Staff, Academic