A MOLECULAR-ORBITAL PICTURE OF THIOPHENE HYDRODESULFURIZATION .2. THIOPHENE ADSORPTION

被引：31

作者：

DIEZ, RP ^{[1
]}

JUBERT, AH ^{[1
]}

机构：

[1] NATL UNIV LA PLATA,FAC CIENCIAS EXACTAS,PROGRAMA QUINOR QUIM INORGAN,CC 962,RA-1900 LA PLATA,ARGENTINA

来源：

JOURNAL OF MOLECULAR CATALYSIS | 1993年 / 83卷 / 1-2期

关键词：

HYDRODESULFURIZATION; MOLECULAR ORBITAL CALCULATIONS; MOLYBDENUM DISULFIDE; THIOPHENE ADSORPTION;

D O I：

10.1016/0304-5102(93)87021-Y

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The second step of the hydrodesulfurization process on MoS2, thiophene adsorption, is studied in this work by means of semiempirical molecular orbital calculations. Several interesting conclusions can be drawn from the results concerning the adsorption process. Moreover, some suggestions can be made for the thiophene desulfurization step comparing the results obtained with different experimental and theoretical models.

引用

页码：219 / 235

页数：17

共 48 条

[1] COUNTERINTUITIVE ORBITAL MIXING IN SEMI-EMPIRICAL AND ABINITIO MOLECULAR-ORBITAL CALCULATIONS [J].