Adsorption energy of small molecules on core–shell Fe@Au nanoparticles: tuning by shell thickness

2016 ◽  
Vol 18 (13) ◽  
pp. 9112-9123 ◽  
Author(s):  
Magali Benoit ◽  
Nathalie Tarrat ◽  
Joseph Morillo
Keyword(s):  
Density Functional Theory ◽  
Small Molecules ◽  
Adsorption Energy ◽  
Density Functional ◽  
Shell Thickness ◽  
Au Nanoparticles ◽  
Core Shell ◽  
Gold Surfaces ◽  
Functional Theory

The adsorption of several small molecules on different gold surfaces, Au(001), strained Au(001) and Au(001) epitaxied on Fe(001), has been characterized using density functional theory.

In Situ Exsolved Au Nanoparticles from Perovskite Oxide for Efficient Epoxidation of Styrene

2021 ◽  
Author(s):  
Yang Gao ◽  
Xing Chen ◽  
Shuqi Hu ◽  
Shiguo Zhang
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Analysis ◽  
Density Functional ◽  
Au Nanoparticles ◽  
Oxide Catalyst ◽  
Density Functional Theory Calculations ◽  
Average Diameter ◽  
Perovskite Oxide ◽  
Functional Theory

Au-doped SrTiO3 perovskite oxide catalyst (Sr0.995Au0.005TiO3-δ) has been designed and synthesized based on thermodynamic analysis and density functional theory calculations. During reduction, Au nanoparticles with an average diameter of 2...

Density functional theory for the selective adsorption of small molecules on a surface modified with polymer brushes

2012 ◽  
Vol 38 (4) ◽  
pp. 274-283 ◽  
Author(s):  
Yuli Xu ◽  
Xueqian Chen ◽  
Houyang Chen ◽  
Shouhong Xu ◽  
Honglai Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Small Molecules ◽  
Polymer Brushes ◽  
Density Functional ◽  
Selective Adsorption ◽  
Functional Theory ◽  
Surface Modified

Synthesis, spectrophotometric, voltammetric, and density functional theory studies of tetrahydro[3,2‐ b ]indolocarbazoles for sensing small molecules

2020 ◽  
Vol 58 (1) ◽  
pp. 127-136
Author(s):  
Zehbah Ali Al‐Ahmed ◽  
Ibrahim H. I. Habib ◽  
Reham R. Khattab ◽  
Reda M. Abdelhameed ◽  
Mohamed El‐Naggar ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Small Molecules ◽  
Density Functional ◽  
Functional Theory

Probing the potential of metalla-N-heterocyclic carbenes towards activation of enthalpically strong bonds

2020 ◽  
Vol 49 (27) ◽  
pp. 9505-9515
Author(s):  
Bijoy Ghosh ◽  
Ashwini K. Phukan
Keyword(s):  
Density Functional Theory ◽  
Small Molecules ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Heterocyclic Carbenes ◽  
Functional Theory

Density functional theory calculations predict that metalla-N-heterocyclic carbenes are ideal candidates for the activation of a range of small molecules.

Density Functional Theory Calculations of Arsenic(III) Structures on Perfect TiO2 Anatase (1 0 1) Surface

2011 ◽  
Vol 233-235 ◽  
pp. 491-494 ◽  
Author(s):  
Lin Yu ◽  
Yue Liu ◽  
Zhi Gang Wei ◽  
Gui Qiang Diao ◽  
Ming Sun ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Adsorption Energy ◽  
Density Functional ◽  
Function Method ◽  
Photocatalytic Oxidation ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Low Concentrations ◽  
The Density Functional Theory ◽  
The World

There are many areas in the world where the ground water has been contaminated by arsenic. One process to purify the water is to use TiO2 to adsorb the arsenic. As the TiO2 surface can be cleaned and reused, it has a promising potential as a water purifier. In this paper, the plane-wave function method, based on the density functional theory, has been used to calculate the structures of arsenic(III) on a perfect TiO2 anatase (1 0 1) surface. All the arsenic(III) solution species such as H3AsO3, H2AsO3-1, HAsO3-2 and AsO3-3 are put onto the surface with many different possible structures to obtain the adsorption energy. Based on the adsorption energy, the bidentate binuclear (BB) adsorption configurations of arsenic(III) on the surface are more favorable at low concentrations, whereas BB form and monodentate mononuclear (MM) form may coexist at higher concentrations. The models and results fit well with published experimental results. The results and conclusions will be of benefit to further research on arsenite adsorption and its photocatalytic oxidation on a TiO2 surface.

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