Bei Qu, Hao Chen, Xiaolong Fu, Frederick Nii Ofei Bruce, Xin Bai, Shuyuan Liu, Kiran Yalamanchi, Tairan Wang, Daoan Sun, Yang Li
Sulfur-containing fuels, such as petroleum fuels, natural gas, and biofuels, produce SO2 , SO3, and other highly toxic gases upon combustion, which are harmful to human health and the environment, making it essential to understand their thermochemical properties. This study used high-level quantum chemistry calculations to determine thermodynamic parameters, including entropy, enthalpy, and specific heat capacity for an extensive set of sulfur-containing species. The B3LYP/cc-pVTZ level of theory was used for geometry optimization, vibration frequency, and dihedral scan calculations...
April 9, 2024: ACS Omega