First principles studies of the potential-induced lifting of the Au(100) surface reconstruction

被引:20
作者
Venkatachalam, Sudha [2 ]
Kaghazchi, Payam [1 ]
Kibler, Ludwig A. [2 ]
Kolb, Dieter M. [2 ]
Jacob, Timo [1 ]
机构
[1] Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany
[2] Univ Ulm, Inst Elektrochem, D-89069 Ulm, Germany
关键词
D O I
10.1016/j.cplett.2008.02.058
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The potential-induced surface reconstruction of Au(100) has been studied by a combination of density functional theory and thermodynamic considerations. Surface free energies of reconstructed-(5 x 1) and unreconstructed-( 1 x 1) surfaces were calculated as function of an external electricfield using the extended ab initio atomistic thermodynamics approach. After relating electric field and electrode potential by using capacitance measurements, we calculate lifting of the reconstruction to occur at 0.58 V in 0.01 M HClO4 and 0.27 V in 0.01 M H2SO4, being in agreement with the experimental values of 0.60 and 0.27 V ( vs. SCE). Finally, the consequences of using experimental capacitance measurements for calculating surface free energies are discussed. (C) 2008 Elsevier B.V. All rights reserved.
引用
收藏
页码:47 / 51
页数:5
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