It is a ubiquitous phenomenon that metal surfaces are always spontaneously passivated by nanofilms of oxides and/or hydroxides in realistic humid/aqueous environments.
To establish an accurate theoretical approach to understand/predict the stability of such nanofims in electrochemical conditions, using density-functional theory (DFT) and state-of-the-art experimental techniques, we comprehensively studied the effects of many critical factors, e.g., (1) surface termination, (2) water adsorption, and (3) metal-substrate bonding, on the electrochemical phase diagrams of Ni metal and (hydr)oxides.
Our work is highly useful for understanding/predicting the oxidation and corrosion of metals/oxides in realistic environments, as well as for other theorists to follow and study more oxide nanofilms. It has been published in
 L.-F. Huang, H.M. Ha, K. Lutton Cwalina, J.R. Scully, J.M. Rondinelli, "Underestanding electrochemical stabilites of Ni-compound nanofilms from a comparative theory-experiment approach", J. Phys. Chem. C (2019) doi:10.1021/acs.jpcc.9b05773. [URL]
In addition, we have spent about 5 years to establish step-by-step the accurate DFT approach to calculate the electrochemical phase diagrams of materials, as well as to address many important electrochemical issues in various fields, e.g., corrosion, catalysis, geology, biomedicine, etc. Our more previous publications are
 L.-F. Huang and J.M. Rondinelli, "Electrochemical phase diagrams for Ti oxides from density functional calculations", Phys. Rev. B 92, 245126 (2015). [URL]
 L.-F. Huang, R.J. Santucci, M. Hutchinson, J.R. Scully, and J.M. Rondinelli, "Improved electrochemical phase diagrams from theory and experiment: The Ni-water system and its complex compounds", J. Phys. Chem. C 121, 9782–9789 (2017). [URL]
 L.-F. Huang and J.M. Rondinelli, "Electrochemical phase diagrams of Ni from ab initio simulations: role of exchange interactions on accuracy", J. Phys.: Condens. Matter 29, 475501 (2017). [URL]
 L.-F. Huang and J.M. Rondinelli, "Reliable electrochemical phase diagrams of magnetic transition metals and their complex compounds from ab-initio high-throughput calculations", npj Materials Degradation 3, 26 (2019). [URL]
 L.-F. Huang, J.R. Scully, and J.M. Rondinelli, "Modelling corrosion with first-principles electrochemical phase diagrams", Annu. Rev. Mater. Res. 49, 53-77 (2019). (Invited Review) [URL]