Journal
SURFACE SCIENCE
Volume 601, Issue 22, Pages 5237-5240Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.susc.2007.04.208
Keywords
first-principles molecular dynamics simulation; metal water interface; bias potential; Helmholtz layer
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First-principles molecular dynamics simulations have been carried out for water in contact with Pt(1 1 1) surface. To apply negative bias potential to the water/Pt interface, excess electrons were added to our slab model using the recently developed computational scheme called effective screening medium (ESM). Water molecules located away from the surface reoriented themselves to screen the electric field, but they responded differently near the surface. Water molecules nearest to the surface, forming a distinct layered structure with the hydrogen atom directed to the surface, increased the density with increasing field. On these bases, we discuss microscopic aspects of the electric double layer. (c) 2007 Elsevier B.V. All rights reserved.
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