Adsorption of Multiple NO Molecules on Rhn+ (n = 6, 7) Investigated by Infrared Multiple Photon Dissociation Spectroscopy
Adsorption of Multiple NO Molecules on Rhn+ (n = 6, 7) Investigated by Infrared Multiple Photon Dissociation Spectroscopy
复制标题
DOI：
10.1021/acs.jpcc.8b04729
复制
发表时间：
2018-09
期刊：
影响因子：
--
通讯作者：
Toshiaki Nagata;S. Kudoh;K. Miyajima;J. Bakker;F. Mafuné
中科院分区：
文献类型：
--
作者：
Toshiaki Nagata;S. Kudoh;K. Miyajima;J. Bakker;F. Mafuné
用红外多光子解离光谱结合密度泛函理论计算研究了多个NO分子在铑团簇阳离子Rhn+（n = 6和7）上的吸附.对于n = 6，第一个NO分子吸附在八面体Rh 6+的顶部位置上。第二个NO分子要么分子吸附在另一个上的顶部网站或解离成N和O原子，与ca。1：0.4倾向。第三个NO分子的吸附导致形成的Rh6+（NO）3与两个分子吸附NO上的顶部网站和一个解离吸附NO。对于n = 7，第一个NO分子吸附分子上的顶部网站或桥网站的Rh7+，然后部分解离成一个O原子上的桥网站和一个空心网站上的N原子。当第二个NO分子吸附在Rh7+（NO）上时，形成Rh7+（NO）2结构，其中一个NO分子吸附在顶位上，另一个NO分子解离吸附。第三种吸附...
The adsorption of multiple nitric oxide molecules on rhodium cluster cations, Rhn+ (n = 6 and 7), was studied by infrared multiple photon dissociation spectroscopy in combination with density functional theory calculations. For n = 6, the first NO molecule adsorbs molecularly on an on-top site of octahedral Rh6+. The second NO molecule adsorbs either molecularly on another on-top site or dissociates into N and O atoms, with ca. 1:0.4 propensity. The adsorption of a third NO molecule results in the formation of Rh6+(NO)3 with two molecularly adsorbed NO on on-top sites and one dissociatively adsorbed NO. For n = 7, the first NO molecule adsorbs molecularly either on an on-top site or on a bridge site of Rh7+, followed by partial dissociation into an O atom on a bridge site and the N atom on a hollow site. When a second NO molecule adsorbs on Rh7+(NO), a Rh7+(NO)2 structure is formed with one NO molecule adsorbed on an on-top site and the other NO molecule adsorbed dissociatively. The adsorption of a third ...