Can sulfur-containing molecules solvate/ionize HCl? Solid state solvation of HCl on/in methanethiol clusters/nanoparticles
Küçük Resim Yok
Tarih
2019
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Aip Publishing
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Solvation of HCl at <100 K at the surface of nanoparticles of methanethiol, a sulfur derivative of methanol, was investigated by FTIR spectroscopy and on-the-fly molecular dynamics as implemented in the density functional code QUICKSTEP (which is part of the CP2K package). Some of the results have been further checked with MP2-level ab initio calculations. Unlike the HCl-CH3OH system that has been examined before, HCl on the surface or within methanethiol nanoparticles does not achieve an ionized form. Requirements for acid solvation/ionization are discussed in context with the results for methanol clusters. Published under license by AIP Publishing.
Açıklama
Anahtar Kelimeler
Perturbation-Theory Approach, Center-Dot-O, Hydrogen-Chloride, Ab-Initio, Methanol Clusters, Complexes, Surface, Bonds, Ionization, Adsorption
Kaynak
Journal of Chemical Physics
WoS Q Değeri
Q2
Scopus Q Değeri
Q1
Cilt
151
Sayı
19
