特集：電極反応の計算シミュレーション
白金電極上における水素発生反応の第一原理的理解に向けて
キーワード:
first-principles,
molecular dynamics,
hydrogen evolution,
platinum,
effective screening medium
2013 年 34 巻 12 号 p. 638-643
詳細
2013 年 34 巻 12 号 p. 638-643
We describe our modeling of the electrode/electrolyte interfaces and our simulations of electrochemical reactions (electrode reactions) performed to gain molecular scale understanding of the electrode reactions. Here we focus on our recent first principles molecular dynamics simulations on the hydrogen evolution reaction at a water/platinum interface. We also discuss how to improve the present level of modeling to finally realize the comprehensive and accurate simulation.
