CatMath

A Predictive Platform for Thermal + Electrocatalysis

Hao Li Lab@Advanced Institute for Materials Research (WPI-AIMR), Tohoku University, Japan

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All energy should be in eV

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

Mn stands for n (number, 1-12) M (adsorbates, H, HO, O or Ov) on the surface

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

Basic information

pH:
E[H₂]:
E[H₂O]:
TS[H₂O]:
ZPE[H₂O]:
ts[H₂]:
ZPE[H₂]:
ZPE[O]:
ZPE[HO]:
Solvation correction for HO:
Number of surface sites:
Eslab:
Potential of zero charge:

X-axis range

Minimum:
Maximum:

Energy for H coverage

Electric field effects

μ[H1]:
α[H1]:
μ[H2]:
α[H2]:
μ[H3]:
α[H3]:
μ[H4]:
α[H4]:
μ[H5]:
α[H5]:
μ[H6]:
α[H6]:
μ[H7]:
α[H7]:
μ[H8]:
α[H8]:
μ[H9]:
α[H9]:
μ[H10]:
α[H10]:
μ[H11]:
α[H11]:
μ[H12]:
α[H12]:

Energy

1H:
2H:
3H:
4H:
5H:
6H:
7H:
8H:
9H:
10H:
11H:
12H:

Energy for O coverage

Electric field effects

μ[O1]:
α[O1]:
μ[O2]:
α[O2]:
μ[O3]:
α[O3]:
μ[O4]:
α[O4]:
μ[O5]:
α[O5]:
μ[O6]:
α[O6]:
μ[O7]:
α[O7]:
μ[O8]:
α[O8]:
μ[O9]:
α[O9]:
μ[O10]:
α[O10]:
μ[O11]:
α[O11]:
μ[O12]:
α[O12]:

Energy

1O:
2O:
3O:
4O:
5O:
6O:
7O:
8O:
9O:
10O:
11O:
12O:

Energy for HO coverage

Electric field effects

μ[HO1]:
α[HO1]:
μ[HO2]:
α[HO2]:
μ[HO3]:
α[HO3]:
μ[HO4]:
α[HO4]:
μ[HO5]:
α[HO5]:
μ[HO6]:
α[HO6]:
μ[HO7]:
α[HO7]:
μ[HO8]:
α[HO8]:
μ[HO9]:
α[HO9]:
μ[HO10]:
α[HO10]:
μ[HO11]:
α[HO11]:
μ[HO12]:
α[HO12]:

Energy

1HO:
2HO:
3HO:
4HO:
5HO:
6HO:
7HO:
8HO:
9HO:
10HO:
11HO:
12HO:

Energy for O vacancy

Electric field effects

μ[Ov1]:
α[Ov1]:
μ[Ov2]:
α[Ov2]:
μ[Ov3]:
α[O3v]:
μ[Ov4]:
α[Ov4]:
μ[Ov5]:
α[Ov5]:
μ[Ov6]:
α[Ov6]:
μ[Ov7]:
α[Ov7]:
μ[Ov8]:
α[Ov8]:
μ[Ov9]:
α[Ov9]:
μ[Ov10]:
α[Ov10]:
μ[Ov11]:
α[Ov11]:
μ[Ov12]:
α[Ov12]:

Energy

1Ov:
2Ov:
3Ov:
4Ov:
5Ov:
6Ov:
7Ov:
8Ov:
9Ov:
10Ov:
11Ov:
12Ov:

Wait for seconds...

Reference:

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

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).

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