特集：電極反応の計算シミュレーション
電極反応の第一原理計算
キーワード:
electrode reactions,
double layer,
density functional theory,
modified Poisson-Boltzmann theory
2013 年 34 巻 12 号 p. 632-637
詳細
2013 年 34 巻 12 号 p. 632-637
This article reviews two types of electronic structure calculations on electrode reactions:conventional density functional theory (DFT) calculations on electrically neutral surfaces in vacuum and calculations combining DFT and a modified Poisson-Boltzmann theory (DFT-MPB) on electrified surfaces in modeled electric double layers. After brief descriptions on essential equations and approximations of these methods, applications are shown on Pt dissolution from Pt nano-particles and sulfuric acid anion adsorption on Pt(111).
