期刊
JOURNAL OF CATALYSIS
卷 212, 期 1, 页码 33-38出版社
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1006/jcat.2002.3737
关键词
hydrotreatment; Co(Ni)MoS catalyst; morphology; surface energy; density functional theory; scanning tunneling microscopy
An innovative approach coupling DFT calculations and simple thermodynamics is developed for determining surface energies and morphologies of Co(Ni)MoS nanocatalysts used in hydrotreatment. According to sulfo-reductive conditions, three regimes are put forward. For high chemical potentials of sulfur, the promoter localization is found to be stable on both particle edges. Intermediate sulfiding conditions enhance the selective affinity of Co for the S edge only, whereas Ni remains stable on both edges. Finally, the destabilization of the mixed phases is found in highly reductive regimes. (C) 2002 Elsevier Science (USA).
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据