Collision-Induced Dissociation and Density Functional Theory Studies of CO Adsorption over Zirconium Oxide Cluster Ions: Oxidative and Nonoxidative Adsorption

2011 ◽  
Vol 115 (21) ◽  
pp. 5238-5246 ◽  
Author(s):  
Xiao-Nan Wu ◽  
Jia-Bi Ma ◽  
Bo Xu ◽  
Yan-Xia Zhao ◽  
Xun-Lei Ding ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Zirconium Oxide ◽  
Density Functional ◽  
Co Adsorption ◽  
Cluster Ions ◽  
Collision Induced Dissociation ◽  
Oxide Cluster ◽  
Functional Theory

STRUCTURAL AND ELECTRONIC PROPERTIES OF (CnLi)+ CLUSTER IONS

2005 ◽  
Vol 16 (02) ◽  
pp. 271-280
Author(s):  
EFE YAZGAN ◽  
ŞAKIR ERKOÇ
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Vibrational Frequencies ◽  
Cluster Ions ◽  
Functional Theory ◽  
B3lyp Level ◽  
Structural And Electronic Properties

The structural and electronic properties of ( C n Li )+ cluster ions with n =1–6 and n =20 have been investigated by performing density functional theory calculations at B3LYP level. The vibrational frequencies of the clusters are also calculated.

scholarly journals Formation and reactions of the 1, 8-naphthyridine (napy) ligated geminally dimetallated phenyl complexes [(napy)Cu2(Ph)]+, [(napy)Ag2(Ph)]+ and [(napy)CuAg(Ph)]+

2019 ◽  
Vol 25 (1) ◽  
pp. 30-43 ◽  
Author(s):  
Qiuyan Jin ◽  
Jiaye Li ◽  
Alireza Ariafard ◽  
Allan J Canty ◽  
Richard AJ O’Hair
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Ion Trap ◽  
Density Functional Theory Calculations ◽  
Collision Induced Dissociation ◽  
Ion Trap Mass Spectrometry ◽  
Functional Theory ◽  
Organometallic Cations ◽  
Gas Phase Ion

Gas-phase ion trap mass spectrometry experiments and density functional theory calculations have been used to examine the routes to the formation of the 1,8-naphthyridine (napy) ligated geminally dimetallated phenyl complexes [(napy)Cu2(Ph)]+, [(napy)Ag2(Ph)]+ and [(napy)CuAg(Ph)]+ via extrusion of CO2 or SO2 under collision-induced dissociation conditions from their corresponding precursor complexes [(napy)Cu2(O2CPh)]+, [(napy)Ag2(O2CPh)]+, [(napy)CuAg(O2CPh)]+ and [(napy)Cu2(O2SPh)]+, [(napy)Ag2(O2SPh)]+, [(napy)CuAg(O2SPh)]+. Desulfination was found to be more facile than decarboxylation. Density functional theory calculations reveal that extrusion proceeds via two transition states: TS1 enables isomerization of the O, O-bridged benzoate to its O-bound form; TS2 involves extrusion of CO2 or SO2 with the concomitant formation of the organometallic cation and has the highest barrier. Of all the organometallic cations, only [(napy)Cu2(Ph)]+ reacts with water via hydrolysis to give [(napy)Cu2(OH)]+, consistent with density functional theory calculations which show that hydrolysis proceeds via the initial formation of the adduct [(napy)Cu2(Ph)(H2O)]+ which then proceeds via TS3 in which the coordinated H2O is deprotonated by the coordinated phenyl anion to give the product complex [(napy)Cu2(OH)(C6H6)]+, which then loses benzene.

Mechanism of coverage dependent CO adsorption and dissociation on the Mo(100) surface

2017 ◽  
Vol 19 (3) ◽  
pp. 2186-2192 ◽  
Author(s):  
Xinxin Tian ◽  
Tao Wang ◽  
Haijun Jiao
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Co Adsorption ◽  
Functional Theory ◽  
Adsorption And Dissociation

The mechanism of coverage dependent CO adsorption and dissociation on the Mo(100) surface was investigated using periodic density functional theory.

ADSORPTION REACTION OF POLAR ORGANIC MOLECULES ON ${\rm Si}^+_n$ CLUSTER IONS

2005 ◽  
Vol 19 (15n17) ◽  
pp. 2502-2507
Author(s):  
WAKANA NAKAGAWARA ◽  
HIRONORI TSUNOYAMA ◽  
ARI FURUYA ◽  
FUMINORI MISAIZU ◽  
KOICHI OHNO
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Organic Molecules ◽  
Theoretical Calculations ◽  
Cluster Ions ◽  
Silicon Cluster ◽  
Geometrical Structures ◽  
Functional Theory ◽  
Relationship Of ◽  
The Relationship

We have examined chemical reactions of small silicon cluster ions [Formula: see text] for n = 7 - 16 with polar organic molecules M ( M = CH 3 CN , CD 3 OD , C 2 H 5 CN , and C 2 H 5 OH ). The intensities of the adsorption products [Formula: see text] for m = 1 and 2 were investigated as a function of n. We found for all polar molecules that the relative intensity of Si n M + to the unreacted [Formula: see text] is smaller for n = 11, 13, and 14, that is, the adsorption reactivity is smaller for these n than others. It was also commonly observed that the [Formula: see text] ion are more intense than neighboring n. We discussed the relationship of the reactivity with the geometrical structures and the stabilities of the bare [Formula: see text] ions and adsorbed [Formula: see text] ions, from theoretical calculations based on density functional theory.

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