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The selectivity for sulfur removal from oils: An insight from conceptual density functional theory
Author(s) -
Li Hongping,
Zhu Wenshuai,
Zhu Siwen,
Xia Jiexiang,
Chang Yonghui,
Jiang Wei,
Zhang Ming,
Zhou Yuwei,
Li Huaming
Publication year - 2016
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.15161
Subject(s) - selectivity , flue gas desulfurization , chemistry , density functional theory , sulfur , electrophile , computational chemistry , electron affinity (data page) , organosulfur compounds , ionic bonding , fukui function , molecular orbital , organic chemistry , molecule , ion , catalysis
The selectivity for sulfur removal from oils is an important topic. In this work, the selectivity for different sulfur removal methods has been studied by conceptual density functional theory (CDFT) at the B3LYP/6‐311++G(3df,2p) level of theory. In principle, the selectivity is directly related to the mechanisms of sulfur removal. It cannot be precisely elucidated until the mechanisms are totally known. However, current work shows that relationships can be constructed between CDFT and the selectivity. That is, for hydrodesulfurization, good descriptors will be ionization energy, hardness, and bond lengths of SC; for adsorptive desulfurization, the hardness is a good descriptor; for oxidative desulfurization, good descriptors are electron density and Fukui function. And for extractive desulfurization (nonmetal‐based ionic liquids), electron affinity and electrophilicity may be good descriptors. In addition, structures and frontier orbitals of various sulfides have also been discussed. It is hoped that these relationships between CDFT and selectivity can give useful information to develop highly efficient sulfur removal methods for specific sulfides, like 4,6‐dimethyldibenzothiophene, and 4‐methyldibenzothiophene. © 2016 American Institute of Chemical Engineers AIChE J , 62: 2087–2100, 2016