摘要
本研究基于量子化学的密度泛函理论(DFT)研究了CO在理想和氧缺陷Cu_(1)/CeO_(2)(110)表面上的吸附,并且对CO分子在催化剂表面不同位点的吸附特性进行了计算和分析。结果表明,Cu掺杂可以显著提高CO在催化剂表面的吸附性能,顶位是CO最稳定的吸附位,CO在空穴位上的吸附能力很弱。与理想表面相比,线性缺陷的构造可以进一步提高CO在催化剂表面的吸附性能。对吸附构型PDOS的分析表明,大量的轨道杂化是CO在Cu_(1)/CeO_(2)(110)表面吸附性能较强的原因。
Adsorption of CO on ideal and oxygen deficient Cu_(1)/CeO_(2)(110)surfaces was studied by density functional theory(DFT),and the adsorption characteristics of CO molecules at different sites on the modelled catalyst surface were calculated and analyzed.The results show that Cu-doping can significantly improve the adsorption performance of CO on the catalyst surface.The top position is the most stable adsorption site of CO,but the adsorption of CO on empty acupoints is very weak.Compared with the ideal surface,the linear defect structure can promote the adsorption of CO on the catalyst surface.The PDOS analysis of adsorption configuration shows that a large number of orbital hybridization may be the reason for the strong adsorption performance of CO on Cu_(1)/CeO_(2)(110)surface.
作者
张佳松
王辉
王宁
孙健伟
杨建成
ZHANG Jia-song;WANG Hui;WANG Ning;SUN Jian-wei;YANG Jian-cheng(School of Energy Science and Engineering,Harbin Institute of Technology,Harbin 150006,China;School of Energy and Environmental Engineering,Hebei University of Technology,Tianjin 300000,China)
出处
《燃料化学学报》
EI
CAS
CSCD
北大核心
2022年第3期326-336,共11页
Journal of Fuel Chemistry and Technology
基金
国家自然科学基金(51676058)资助。
