Can sulfur-containing molecules solvate/ionize HCl? Solid state solvation of HCl on/in methanethiol clusters/nanoparticles
JOURNAL OF CHEMICAL PHYSICS, vol.151, no.19, 2019 (SCI-Expanded, Scopus)
- Publication Type: Article / Article
- Volume: 151 Issue: 19
- Publication Date: 2019
- Doi Number: 10.1063/1.5126029
- Journal Name: JOURNAL OF CHEMICAL PHYSICS
- Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Süleyman Demirel University Affiliated: Yes
Abstract
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.