Journal
SURFACES AND INTERFACES
Volume 24, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.surfin.2021.101048
Keywords
BTA(-); Graphene; Copper; First-principles; Surface
Categories
Funding
- National Natural Science Foundation of China [51605336, 21563012, 51505050, 51965020]
- Jiangxi Natural Science Foundation of China [20202BAB204020, 20202BABL204045, 20181BAB203010, 20171BCD40009]
- Key Research Program of Frontier Sciences, CAS [QYZDY-SSW-JSC009]
- Jiangxi Foundation of Department of Education [2000319044]
- Jiangxi Graduate Foundation of China [YC 2020-S323]
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Using first-principles calculations, this work investigated the adsorption behavior of benzotriazole anion on defective graphene surfaces. The results showed that benzotriazole anion could be effectively adsorbed on the surface, providing a good protective effect on Cu surfaces.
In this work, using first-principles calculations, the adsorption behavior of benzotriazole anion on defective graphene (DG) surface was investigated, the adsorption of benzotriazole anion on DG surface achieved the modification of N onto graphene. The calculated results showed that the benzotriazole anion could absorbed on DG, rather on pristine graphene (PG); the DG superior to PG as protective coating could stably anchor on Cu surface; Cu was easily oxidized by oxygen, the absorption of BTA on Cu and DG@Cu surface effective enhanced the barrier capability against oxygen. This work could give a positive guidance for experimental investigations.
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