Can sulfur-containing molecules solvate/ionize HCl? Solid state solvation of HCl on/in methanethiol clusters/nanoparticles

Uras-Aytemiz, Nevin; Balci, F.; Devlin, J.

doi:10.1063/1.5126029

Can sulfur-containing molecules solvate/ionize HCl? Solid state solvation of HCl on/in methanethiol clusters/nanoparticles

Atıf İçin Kopyala

Uras-Aytemiz N., Balci F. M. , Devlin J. P.

JOURNAL OF CHEMICAL PHYSICS, cilt.151, 2019 (SCI İndekslerine Giren Dergi)

Cilt numarası: 151 Konu: 19
Basım Tarihi: 2019
Doi Numarası: 10.1063/1.5126029
Dergi Adı: JOURNAL OF CHEMICAL PHYSICS

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.