Investigation of the Inhibition Mechanism of Organic Corrosion Inhibitors on the Copper Surface by DFT study and MD simulations

Abstract Supports of the National Natural Science Foundation of China (21908017 and 21902021), the Undergraduate Innovation and Entrepreneurship Training Program Dalian University of Technology (20211014110934), the Foundation of State Key Laboratory of High‐efficiency Utilization of Coal and Green Chemical Engineering (2022‐K70), the Fundamental Research Funds for the Central Universities (DUT22LK09), the Open Foundation of Key Laboratory of Industrial Ecology and Environmental Engineering, MOE (KLIEEE‐20‐01, KLIEEE‐21‐02), and the Hefei Advanced Computing Center for this work are gratefully acknowledged.