Table 1 Model parameters
From: Disentangling the Janus-faced effects of cations in electrocatalysis
Category | Item | Value |
EDL parameters | Thickness of IHL, \({\delta }_{1}\) | \(2\,\mathring{\rm A}\) |
Thickness of OHL, \({\delta }_{2}\) | \({d}_{i}/2\) | |
Permittivity of IHL, \({\epsilon }_{1}\) | \(8{\epsilon }_{0}\) | |
Permittivity of OHL, \({\epsilon }_{2}\) | \(30{\epsilon }_{0}\) | |
Permittivity of bulk solution, \({\epsilon }_{{{\rm{s}}}}\) | \(78{\epsilon }_{0}\) | |
Potential of zero charge, \({E}_{{{\rm{pzc}}}}\) | 0.5 V vs. SHE for Au(111) | |
Cation properties | Effective diameter of Li+, \({d}_{{{{\rm{Li}}}}^{+}}\) | \(8\,\mathring{\rm A}\) |
Effective diameter of Na+, \({d}_{{{{\rm{Na}}}}^{+}}\) | \(7\,\mathring{\rm A}\) | |
Effective diameter of K+, \({d}_{{{{\rm{K}}}}^{+}}\) | \(6\,\mathring{\rm A}\) | |
Charge number of per adsorbed cation, \({\xi }_{i}\) | 0.85 for Li+, Na+, K+ | |
Lateral interaction coefficient, \({\gamma }_{i}\) | 3 for Li+, Na+, K+ | |
Adsorption equilibrium potential, \({E}_{{{\rm{L}}}{{{\rm{i}}}}^{+}}^{0}\) | \(-1.65\,{{\rm{V}}}\) versus SHE | |
Adsorption equilibrium potential, \({E}_{{{{\rm{Na}}}}^{+}}^{0}\) | \(-1.27\,{{\rm{V}}}\) versus SHE | |
Adsorption equilibrium potential, \({E}_{{{{\rm{K}}}}^{+}}^{0}\) | \(-1.19\,{{\rm{V}}}\) versus SHE | |
Maximum coverage, \({\theta }_{\max }\) | 0.5 | |
Kinetic parameters | Solvent reorganization energy, \(\lambda\) | \(3\,{{\rm{eV}}}\) |
Field-free H-OH bond strength, \({D}_{0}\) | \(4.7\,{{\rm{eV}}}\) | |
Coefficient for electric field effects, \(B\) | \(1.7\times {10}^{-9}\,{e}_{0}{{\rm{m}}}\) | |
Equilibrium potential of Volmer step, \({E}_{{{\rm{eq}}}}\) | \(-1.24\,{{\rm{V}}}\) versus SHE | |
Electronic interaction strength, \(\varDelta\) | \(3\,{{\rm{eV}}}\) | |
Active site density, \(\rho\) | \(0.14\,{\mathring{\rm A} }^{-2}\) | |
Transmission coefficient, \({\kappa }_{{{\rm{el}}}}\) | 1 | |
Nuclear barrier-crossing frequency, \({v}_{{{\rm{n}}}}\) | \(\frac{{k}_{{{\rm{B}}}}T}{h}\) |
