scholarly journals Modulating the interaction between gold and TiO2nanowires for enhanced solar driven photoelectrocatalytic hydrogen generation

2015 ◽  
Vol 17 (29) ◽  
pp. 19371-19378 ◽  
Author(s):  
P. Sudhagar ◽  
Taeseup Song ◽  
Anitha Devadoss ◽  
Jung Woo Lee ◽  
Marta Haro ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Au Nanoparticles ◽  
Hydrogen Generation ◽  
Interaction Strength ◽  
Functional Theory ◽  
Nitrogen Doped

The interaction strength of Au nanoparticles with pristine and nitrogen doped TiO2nanowire surfaces was analysed using density functional theory and their significance in enhancing the solar driven photoelectrocatalytic properties was elucidated.

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...

COMPLEX DONORS IN NITROGEN-DOPED DIAMOND

2004 ◽  
Vol 03 (04n05) ◽  
pp. 455-461
Author(s):  
YING DAI ◽  
ANYI LI ◽  
YING ZHANG ◽  
SHENGHAO HAN
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Shallow Donor ◽  
Dangling Bond ◽  
Single Vacancy ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Ultrananocrystalline Diamond ◽  
Cluster Methods ◽  
Donor Character

Several Nitrogen (N)-hydrogen(H), N-dangling bond (DB) and N-single vacancy (V) complexes as the possible donor centers in diamond have been investigated using both supercell and cluster methods within the frame of density functional theory. We have found that the H—N—N—H complex exhibits shallower donor character than that of the N—H—N center discussed by Miyazaki et al.1 and it is one of the possible effective shallow donor centers in crystalline diamond. We conclude that the N—V related complex demonstrates a character of shallow donors and it should be one of the possible donor centers for the ultrananocrystalline diamond (UNCD) films, which are responsible for the n-type high conductivity of these films.

Electronic properties of N-rich graphene nano-chevrons.

2021 ◽  
Author(s):  
Anderson Soares da Costa Azevêdo ◽  
Aldilene Saraiva-Souza ◽  
Vincent Meunier ◽  
Eduardo Costa Girão
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Theoretical Analysis ◽  
Electronic Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Electronic And Magnetic Properties ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene

Theoretical analysis based on density functional theory is used to describe the microscopic origins of emerging electronic and magnetic properties in quasi-1D nitrogen-doped graphene nanoribbon structures with chevron-like (or wiggly-edged)...

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.

The Effect of Nitrogen Doping on the Elastic Properties of Silicene

2015 ◽  
Vol 245 ◽  
pp. 14-18
Author(s):  
Mary A. Chibisova ◽  
Andrey N. Chibisov
Keyword(s):  
Density Functional Theory ◽  
Bulk Modulus ◽  
Young’S Modulus ◽  
Elastic Properties ◽  
Density Functional ◽  
Nitrogen Doping ◽  
Young's Modulus ◽  
Functional Theory ◽  
Nitrogen Doped

This paper deals with the elastic properties of pure and nitrogen-doped silicene using density functional theory. During the compression (tension) from –2 to 2 GPa of pure and nitrogen-doped silicene, the corresponding values for the bulk modulus are obtained. It is found that the doping of the silicene structure with nitrogen has practically no effect on the value of its bulk modulus. However, the Young's modulus is increased of about 1.25 times.

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