物理吸附
化学
化学吸附
吸附
卤水
计算化学
热力学
物理化学
有机化学
物理
作者
Nkechinyere Amaka Chikaodili,Cyril Sunday Ume,Patrick Chukwudi Nnaji,Nkem B. Iroha,Omar Dagdag,Joseph Okechukwu Ezeugo,Abhinay Thakur,Valentine Chikaodili Anadebe,Okechukwu Dominic Onukwuli
标识
DOI:10.1016/j.comptc.2024.114730
摘要
This study investigates the dynamics of cerium metal organic framework (Ce-MOF) adsorption on the Cu surface in brine solution. This research integrates computational modelling based on Density Functional Theory (DFT), Monte Carlo (MC), and Molecular Dynamics (MD) simulations for enhanced predictive modelling. Additionally, by the utilization of the Dmol3 module within Biovia materials studio software, DFT calculations /geometric configurations through the Double Numerical plus d-functions (DND) were achieved. Notably, the results demonstrate a robust negative adsorption energy (−363.54 kcal/mol), indicating a highly stable interaction leading to the formation of a protective film on the metal surface. The study also proposes a corrosion inhibition mechanism involving physical and chemical barriers. The findings not only contribute to fundamental corrosion science but also propose innovative strategies for designing MOF-based inhibitors tailored to specific environmental conditions. This research introduces a novel perspective by combining theoretical calculations, and simulation models for predicting inhibitor behavior, fostering advancements in corrosion protection strategies.
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