Ab-Initio study of the interaction of pristine and Au-decorated Molybdenum Disulfide monolayer with the emerging contaminant pharmaceuticals

Salmankurt B.

Computational and Theoretical Chemistry, cilt.1254, 2025 (SCI-Expanded, Scopus) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1254
  • Basım Tarihi: 2025
  • Doi Numarası: 10.1016/j.comptc.2025.115544
  • Dergi Adı: Computational and Theoretical Chemistry
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, Chimica, INSPEC
  • Anahtar Kelimeler: Adsorption, Density Functional Theory, Electronic transport, Emerging contaminant, MoS2 monolayer, Pharmaceuticals
  • Kocaeli Üniversitesi Adresli: Evet

Özet

This study presents a theoretical investigation of Carbamazepine, Metformin, Paracetamol interacting with pristine and Au-decorated Molybdenum Disulfide (MoS2) using Density Functional Theory for the first time. Optimized geometries, interaction energies, electronic band structures, partial density of states, molecular dynamics (MD), and quantum transport results were analyzed. The calculated interaction energies were found to be strong compared to literature values, indicating that these molecules can be effectively removed from the environment, particularly with MoS2+Au. MD simulations show that the systems are stable at 300 K. Electronic band calculations reveal that the band gap of MoS2 is modified upon molecular adsorption, especially for Carbamazepine and Metformin, which is promising for sensing applications. Finally, quantum transport calculations were conducted to evaluate the sensitivity and selectivity of the molecules via the monolayers. The results indicate that Metformin and Paracetamol can be distinguished based on their electronic responses.