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The study of ion dissolution from metal surfaces has a long-standing history,wherein the gradual dissolution of solute atoms with increasing electrodepotential, leading to their existence as ions in the electrolyte with integercharges, is well-known. However, our present work reveals a more intricate andnuanced physical perspective based on comprehensive first-principles/continuumcalculations. We investigate the dissolution and deposition processes of 22metal elements across a range of applied electrode potentials, unveilingdiverse dissolution models. By analyzing the energy profiles and valence statesof solute atoms as a function of the distance between the solute atom and metalsurface, we identify three distinct dissolution models for different metals.Firstly, solute atoms exhibit an integer valence state following aninteger-valence jump, aligning with classical understandings. Secondly, soluteatoms attain an eventual integer valence, yet their valence state increases ina non-integer manner during dissolution. Lastly, we observe solute atomsexhibiting a non-integer valence state, challenging classical understandings.Furthermore, we propose a theoretical criterion for determining the selectionof ion valence during electrode dissolution under applied potential. Thesefindings not only contribute to a deeper understanding of the dissolutionprocess but also offer valuable insights into the complex dynamics governingmetal ion dissolution at the atomic level. Such knowledge has the potential toadvance the design of more efficient electrochemical systems and open newavenues for controlling dissolution processes in various applications.

Unraveling the Complexity of Metal Ion Dissolution: Insights from Hybrid First-Principles/Continuum Calculations