PYRIDINE INTERACTION WITH A PARTIALLY HYDROGENATED MOS2 MODELED SURFACE - A MOLECULAR-ORBITAL STUDY

被引：12
作者：
RODRIGUEZARIAS, EN [1 ]
GAINZA, AE [1 ]
HERNANDEZ, AJ [1 ]
LOBOS, PS [1 ]
RUETTE, F [1 ]
机构：
[1] INST VENEZOLANO INVEST CIENT, CTR QUIM, QUIM COMPUTAC LAB, CARACAS 1020A, VENEZUELA
来源：
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL | 1995年 / 102卷 / 03期
关键词：
CNDO MOLECULAR ORBITAL STUDY; HDN; HYDROGEN ADSORPTION; HYDROGENATION MECHANISM; MOLYBDENUM SULFIDE; PYRIDINE;
D O I：
10.1016/1381-1169(95)00079-8
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：
Chemisorption of pyridine on a partially hydrogenated surface of MoS2 was modelled by the interaction of a pyridine molecule with a Mo3S8H2 cluster. Calculation of total energies, bond orders, diatomic energies, charge transferences and interatomic orbital overlaps was performed by the CNDO/UHF method. Results show a net charge transfer from the pyridine molecule to the Mo adsorption center. The interaction of pi-adsorbed pyridine with chemisorbed hydrogen bridged on Mo-Mo positions leads to a partial hydrogenation of the nitrogen compound. A mechanism of pyridine hydrogenation is proposed based on the fact that Mo adsorption centers (vacancies) are pivotal for hydrogen atoms transfer. These results suggest a regioselective hydrogenation.
引用
收藏
页码：163 / 174
页数：12
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