CatMath

The default value is computed by RPBE functionals

RHE stands for reversible hydrogen electrode

Keep the "Potential of zero Charge" and all μ and α to 0 to get the traditional surface Pourbaix diagram

If you request a special format of the generated surface Pourbaix diagrams for your publication, contact Prof. Hao Li: li.hao.b8@tohoku.ac.jp

Wait for seconds...

Reference:

H. Liu, X. Jia, A. Cao, L. Wei*, C. D'agostino*, and H. Li*, "The Surface States of Transition Metal X-ides under Electrocatalytic Conditions", Journal of Chemical Physics, 2023, 158, 124705 (Invited Paper).

W. Yang, J. He, B. Zhou, L. Wei, Z. Gao*, and H. Li*, "Surface States of Dual-Atom Catalysts Should be Considered for Analysis of Electrocatalytic Activity", Communications Chemistry, 2023, 6, 6.

H. Liu, D. Zhang, S. M. Holmes, C. D'Agostino*, and H. Li*, "Origin of the Superior Oxygen Reduction Activity of Zirconium Nitride in Alkaline Media", Chemical Science, 2023, 14, 9000-9009 (Front Cover Article).

W. Yang*, Z. Jia, L. Chen, B. Zhou, D. Zhang, Y. Han, Z. Gao, and H. Li*, "Effects of Intermetal Distance on the Electrochemistry-Induced Surface Coverage of M–N–C Dual-Atom Catalysts", Chemical Communications, 2023, 59, 10761-10764 (Invited Paper).

H. Liu, D. Zhang, Y. Wang, and H. Li*, "Reversible Hydrogen Electrode (RHE) Scale Dependent Surface Pourbaix Diagram at Different pH", Langmuir, 2024, 40, 7632–7638

S. R. Kelly, C. Kirk, K. Chan*, J. K. Nørskov*, "Electric Field Effects in Oxygen Reduction Kinetics: Rationalizing pH Dependence at the Pt(111), Au(111), and Au(100) Electrodes", The Journal of Physical Chemistry C, 2020, 124, 14581–14591