Adsorption and dissociation of 2-mercaptobenzothiazole on Cu (1 1 1): A DFT study

Unravelling the effects of functional groups on the adsorption of 2-mercaptobenzothiazole on a copper surface: a DFT study

“…The observed trend in adsorption energy aligns with the findings from Zhou and colleagues. 21 It is worth noting that while the trend is consistent, there may be disparities in the specific values of adsorption energy, which could be attributed to variations in slab model size and computational methodologies employed in our study. To examine whether the obtained most favourable adsorption configuration, flat-S, locates at the proper minimum in the potential surface at low temperatures, we also performed ab initio molecular dynamics (MD) simulation using the VASP code.…”

“…This discrepancy indicates the robust interaction between the H8 position and the surface, mediated by the formation of a N-HÁ Á ÁCu bond. 21 Such X-HÁ Á Ámetal (X = N or O) hydrogen bonds are well-known for their presence in metal complexes 52,53 and are also observed in the interaction between azole compounds and copper surfaces. 9 When accounting for vdW interactions by employing the PBE-D3 functional, the results obtained three stable adsorption configurations.…”

“…20 The DFT calculation results of Zhou and co-workers also indicated that the thione form of MBT exhibits superior adsorption on the Cu(111) surface compared to the other forms. 21 However, the upright configuration with an exocyclic S atom binds to the surface, and an N atom interacts with the surface via N-HÁ Á ÁCu hydrogen bonding, showcasing a more energetically favourable adsorption configuration than the one where both sulphur atoms directly bonded to the surface. Also, the flat configuration exhibited the most negative adsorption energy.…”

“…Also, the flat configuration exhibited the most negative adsorption energy. 21 Notably, modifying the structure of organic compounds with functional groups is a popular method for various applications. [22][23][24] However, no works are available to clarify the effects of functional group substitutions in MBT on the interaction between MBT and the Cu(111) surface.…”

Effect of Ni on Electroless Cu Plating Rates in the Presence of 2,2′-Bipyridyl and 2-Mercaptobenzothiazole

“…−48 kcal mol −1 ). [58][59][60] At OCP the thiol does not appear to adsorb to the electrode likely due to oxides present on the surface. At more negative potentials, however, these oxides are reduced, allowing MBT to adsorb.…”