A DFT Model Study about Structure Sensitivity for Benzotriazole Adsorption on Copper Surfaces and Nano Cluster

Abstract

As an outstanding corrosion inhibitor for copper, the adsorption behavior of benzotriazole on copper nano cluster has been investigated and compared with copper (111), (100) and (110) surfaces by means of density functional theory (DFT) calculations. Calculations reveal that benzotriazole has chemical adsorption on different copper surfaces and copper nano cluster when its N2-N3 bond is placed down on them. Also, the adsorption energy and closest interatomic distance show strong dependence on the surface structure, which indicates its ability to passivate the reactive under-coordinated surface sites. Relatively strong chemical bond between the copper cluster and the adsorbate is found to form. The chemisorption mechanism and the local structure of benzotriazole on copper surfaces and nano cluster are also discussed and presented.