Department of Chemistry, University of Puerto Rico, P. O. Box 70377, San Juan, PR.
Phys Chem Chem Phys. 2010 Aug 28;12(32):9526-34. doi: 10.1039/c000981d. Epub 2010 Jun 28.
A density-functional theory study of the electrochemical adsorption of sulfuric acid anions was conducted at the Pt(111)/electrolyte interface over a wide range of electrode potential, including the anomalous region of the hydrogen voltammogram of this electrode. We focus on the precise nature of the binding species and their bonding to the surface, identifying the adsorbed species as a function of electrode potential. In particular, the origin of anomalous or so-called "butterfly" feature in this voltammogram between +0.30 and +0.50 V vs. the reference hydrogen electrode and the nature of the adsorbed species on the Pt(111) surface in this potential range were explicated.
采用密度泛函理论研究了在 Pt(111)/电解质界面上硫酸根阴离子电化学吸附的特性，研究涵盖了该电极氢伏安图异常区的宽电势范围。我们关注的是结合物种的精确性质及其与表面的结合方式，确定了吸附物种随电极电势的变化。特别地，我们阐明了在相对于参考氢电极的+0.30 到+0.50 V 之间的氢伏安图中异常或所谓“蝴蝶”特征的起源，以及在该电势范围内 Pt(111)表面上吸附物种的性质。
