Adsorption of nitrogen oxides on graphene and graphene oxides: Insights from density functional calculations

2011 ◽  
Vol 134 (4) ◽  
pp. 044710 ◽  
Author(s):  
Shaobin Tang ◽  
Zexing Cao
Keyword(s):  
Nitrogen Oxides ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Graphene Oxides ◽  
Adsorption Of Nitrogen

Structural and electronic properties of Pd-decorated graphene oxides and their effects on the adsorption of nitrogen oxides: insights from density functional calculations

RSC Advances ◽  
2014 ◽  
Vol 4 (44) ◽  
pp. 23084-23096 ◽  
Author(s):  
Shaobin Tang ◽  
Jiayi Zhu
Keyword(s):  
Nitrogen Oxides ◽  
Electronic Properties ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Graphene Oxides ◽  
Structural And Electronic Properties ◽  
Adsorption Of Nitrogen

The Pd decoration on graphene oxides effectively modifies the structural and electronic properties of nanomaterials and improves the adsorption of nitrogen oxides.

The adsorption of nitrogen oxides and water on rare-earth ion-exchanged ZSM-5: a density functional study

2002 ◽  
Vol 202 (3-4) ◽  
pp. 283-288 ◽  
Author(s):  
Yi Luo ◽  
Xiaohong Wan ◽  
Yuki Ito ◽  
Seiichi Takami ◽  
Momoji Kubo ◽  
...  
Keyword(s):  
Rare Earth ◽  
Nitrogen Oxides ◽  
Density Functional ◽  
Functional Study ◽  
Rare Earth Ion ◽  
Density Functional Study ◽  
Adsorption Of Nitrogen

Density functional calculation on the adsorption of nitrogen oxides and water on ion exchanged ZSM-5

1998 ◽  
Vol 130-132 ◽  
pp. 561-565 ◽  
Author(s):  
Tomonori Kanougi ◽  
Hirotaka Tsuruya ◽  
Yasunori Oumi ◽  
Abhijit Chatterjee ◽  
Adil Fahmi ◽  
...  
Keyword(s):  
Nitrogen Oxides ◽  
Density Functional ◽  
Density Functional Calculation ◽  
Adsorption Of Nitrogen

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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