Structures of mixed gold-silver cluster cations (AgmAun+,m+n<6): Ion mobility measurements and density-functional calculations

2004 ◽  
Vol 120 (2) ◽  
pp. 677-684 ◽  
Author(s):  
Patrick Weis ◽  
Oliver Welz ◽  
Elena Vollmer ◽  
Manfred M. Kappes
Keyword(s):  
Ion Mobility ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Silver Cluster ◽  
Gold Silver

The structures of small gold cluster anions as determined by a combination of ion mobility measurements and density functional calculations

2002 ◽  
Vol 117 (15) ◽  
pp. 6982-6990 ◽  
Author(s):  
Filipp Furche ◽  
Reinhart Ahlrichs ◽  
Patrick Weis ◽  
Christoph Jacob ◽  
Stefan Gilb ◽  
...  
Keyword(s):  
Ion Mobility ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Gold Cluster ◽  
Cluster Anions ◽  
Small Gold Cluster

Structures of small silver cluster cations (Agn+, n<12): ion mobility measurements versus density functional and MP2 calculations

2002 ◽  
Vol 355 (3-4) ◽  
pp. 355-364 ◽  
Author(s):  
Patrick Weis ◽  
Thomas Bierweiler ◽  
Stefan Gilb ◽  
Manfred M. Kappes
Keyword(s):  
Ion Mobility ◽  
Density Functional ◽  
Silver Cluster ◽  
Mp2 Calculations

Structures of small gold cluster cations (Aun+, n<14): Ion mobility measurements versus density functional calculations

2002 ◽  
Vol 116 (10) ◽  
pp. 4094-4101 ◽  
Author(s):  
Stefan Gilb ◽  
Patrick Weis ◽  
Filip Furche ◽  
Reinhart Ahlrichs ◽  
Manfred M. Kappes
Keyword(s):  
Ion Mobility ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Gold Cluster ◽  
Small Gold Cluster

Density Functional Calculations of EPR Parameter g Tensors of Some Transition Metal Complexes

2011 ◽  
Vol 2 (2) ◽  
pp. 139-141
Author(s):  
Vinita Prajapati ◽  
◽  
P.L.Verma P.L.Verma ◽  
Dhirendra Prajapati ◽  
B.K.Gupta B.K.Gupta
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Density Functional Calculations ◽  
Density Functional

scholarly journals On the Effects of Doping on the Catalytic Performance of (La,Sr)CoO3. A DFT Study of CO Oxidation

Catalysts ◽  
2019 ◽  
Vol 9 (4) ◽  
pp. 312 ◽  
Author(s):  
Antonella Glisenti ◽  
Andrea Vittadini
Keyword(s):  
Catalytic Activity ◽  
Co Oxidation ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Formation Energy ◽  
Oxygen Vacancies ◽  
Catalytic Performance ◽  
Energy Profiles ◽  
High Concentrations ◽  
3D Impurities

The effects of modifying the composition of LaCoO3 on the catalytic activity are predicted by density functional calculations. Partially replacing La by Sr ions has benefical effects, causing a lowering of the formation energy of O vacancies. In contrast to that, doping at the Co site is less effective, as only 3d impurities heavier than Co are able to stabilize vacancies at high concentrations. The comparison of the energy profiles for CO oxidation of undoped and of Ni-, Cu-m and Zn-doped (La,Sr)CoO3(100) surface shows that Cu is most effective. However, the effects are less spectacular than in the SrTiO3 case, due to the different energetics for the formation of oxygen vacancies in the two hosts.

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