高等学校化学学报2012，Vol.33Issue(2)：383-388,6.DOI:10.3969/j.issn.0251-0790.2012.02.030
CO吸附原位红外光谱结合分子模拟计算研究FCC汽油加氢脱硫催化剂的选择性
Investigation of Selectivity over HDS Catalysts by in situ IR Spectra of Adsorbed CO and Molecular Simulation Calculation
摘要
Abstract
Two CoMo/Al2O3 catalysts with different supports (A12O3-A and A12O3-B) were prepared by pore-filling impregnation. Active phases of the sulfided CoMo/Al203 catalysts were identified and analyzed quantitatively by means of in situ FTIR spectrum of adsorbed CO. The charge distribution, adsorption energy and activation energies of hydrotreating reaction of thiophene and 1 -hexene on the MoS2 surface before and after adding Co were calculated by molecular simulation, respectively. The results reveal that the increase of CoMoS phase on the catalyst surface improves the HDS/HYD selectivity. Compared with HYD site of 1-hexene, the electron accepting ability of thiophene HDS site can be improved significantly by the adding of Co support, which benefits to improve the adsorptions of thiophene on the surface over catalyst and decrease the activation energy barrier of HDS for thiophene. This fact also points out that the CoMoS phase is the active site of high HDS and HDS/HYD selectivity.关键词
CO吸附/原位红外光谱/量子化学计算/催化裂化汽油/加氢脱硫选择性Key words
Adsorption of CO/ In situ FTIR spectrum/ Quantum chemical calculation/ Fluid catalytic cracking (FCC) gasoline/ Hydrode-sulfurization selectivity分类
化学化工引用本文复制引用
齐和日玛,赵晓光,张韫宏,袁蕙,徐广通..CO吸附原位红外光谱结合分子模拟计算研究FCC汽油加氢脱硫催化剂的选择性[J].高等学校化学学报,2012,33(2):383-388,6.基金项目
国家"九七三"计划项目(批准号:2006CB202506)、国家科技支撑计划项目(批准号:2007BAE43B01)和石油化工催化材料与反应工程国家重点实验室开放课题资助. （批准号:2006CB202506）
