Mechanism of Dehydration of Phenols on Noble Metals via First-Principles Microkinetic Modeling

ACS Catalysis ◽  
2016 ◽  
Vol 6 (5) ◽  
pp. 3047-3055 ◽  
Author(s):  
Geun Ho Gu ◽  
Charles A. Mullen ◽  
Akwasi A. Boateng ◽  
Dionisios G. Vlachos
Keyword(s):  
First Principles ◽  
Noble Metals ◽  
Microkinetic Modeling ◽  
Mechanism Of Dehydration

Adsorption of the Gas Molecules (NH3, C2H6O, C3H6O, CO, H2S) on noble metal (Ag, Au, Pt, Pd, Ru)–Doped MoSe2 Monolayer: A First-Principles Study

2021 ◽  
Author(s):  
Lanjuan Zhou ◽  
Sujing Yu ◽  
Yan Yang ◽  
Qi Li ◽  
Tingting Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Noble Metal ◽  
First Principles ◽  
Density Functional ◽  
Noble Metals ◽  
Gas Sensing ◽  
Functional Theory ◽  
First Principles Study ◽  
Gas Molecules ◽  
Sensing Performance

In this paper, the effects of five noble metals (Au, Pt, Pd, Ag, Ru) doped MoSe2 on improving gas sensing performance were predicted through density functional theory (DFT) based on...

The adsorption of nitrogen oxides on noble metal-doped graphene: The first-principles study

2019 ◽  
Vol 33 (04) ◽  
pp. 1950044 ◽  
Author(s):  
X. Jia ◽  
L. An
Keyword(s):  
Gas Sensors ◽  
First Principles ◽  
Density Functional ◽  
Noble Metals ◽  
Functional Theory ◽  
Adsorption Effect ◽  
Charge Densities ◽  
Adsorption Of Nitrogen ◽  
Doped Graphene ◽  
Metal Doped

The first-principles method based on density functional theory has been used to investigate the adsorption performance of NO/NO2 molecules on intrinsic, Ag-doped, Pt-doped and Au-doped graphene. Results show that graphene doped with Ag/Pt/Au has shorter final adsorption distance, larger adsorption energy and charge transfer amount with NO/NO2 molecules than intrinsic graphene, and the charge densities of doped graphene and NO/NO2 molecules overlap effectively. Therefore, doping graphene with noble metals can greatly enhance the adsorption between graphene and NO/NO2 molecules. Analysis also reveals that Au-doped graphene has the strongest adsorption effect on NO/NO2 molecules, followed by Ag-doped graphene, while Pt-doped graphene has the weakest role on the adsorption of NO/NO2 molecules. The work conducted in this research provides a theoretical guidance for the application of NO/NO2 gas sensors based on graphene.

scholarly journals DFT calculations of the structure and stability of copper clusters on MoS2

2020 ◽  
Vol 11 ◽  
pp. 391-406
Author(s):  
Cara-Lena Nies ◽  
Michael Nolan
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Noble Metals ◽  
Semiconductor Device ◽  
2D Materials ◽  
Single Atom ◽  
Copper Binding ◽  
Adsorption Sites ◽  
Potential Applications ◽  
Low Dimensional

Layered materials, such as MoS2, are being intensely studied due to their interesting properties and wide variety of potential applications. These materials are also interesting as supports for low-dimensional metals for catalysis, while recent work has shown increased interest in using 2D materials in the electronics industry as a Cu diffusion barrier in semiconductor device interconnects. The interaction between different metal structures and MoS2 monolayers is therefore of significant importance and first-principles simulations can probe aspects of this interaction not easily accessible to experiment. Previous theoretical studies have focused particularly on the adsorption of a range of metallic elements, including first-row transition metals, as well as Ag and Au. However, most studies have examined single-atom adsorption or adsorbed nanoparticles of noble metals. This means there is a knowledge gap in terms of thin film nucleation on 2D materials. To begin addressing this issue, we present in this paper a first-principles density functional theory (DFT) study of the adsorption of small Cu n (n = 1–4) structures on 2D MoS2 as a model system. We find on a perfect MoS2 monolayer that a single Cu atom prefers an adsorption site above the Mo atom. With increasing nanocluster size the nanocluster binds more strongly when Cu atoms adsorb atop the S atoms. Stability is driven by the number of Cu–Cu interactions and the distance between adsorption sites, with no obvious preference towards 2D or 3D structures. The introduction of a single S vacancy in the monolayer enhances the copper binding energy, although some Cu n nanoclusters are actually unstable. The effect of the vacancy is localised around the vacancy site. Finally, on both the pristine and the defective MoS2 monolayer, the density-of-states analysis shows that the adsorption of Cu introduces new electronic states as a result of partial Cu oxidation, but the metallic character of Cu nanoclusters is preserved.

First-principles based microkinetic modeling of borohydride oxidation on a Au(111) electrode

2011 ◽  
Vol 196 (22) ◽  
pp. 9228-9237 ◽  
Author(s):  
Gholamreza Rostamikia ◽  
Alfonso J. Mendoza ◽  
Michael A. Hickner ◽  
Michael J. Janik
Keyword(s):  
First Principles ◽  
Microkinetic Modeling ◽  
Borohydride Oxidation

scholarly journals Intriguing electronic and optical prospects of FCC bimetallic two-dimensional heterostructures: epsilon near-zero behavior in UV-Vis range

2020 ◽  
Vol 22 (28) ◽  
pp. 16314-16324
Author(s):  
Tuhin Kumar Maji ◽  
Kumar Vaibhav ◽  
Ranjit Hawaldar ◽  
K. V. Adarsh ◽  
Samir Kumar Pal ◽  
...  
Keyword(s):  
First Principles ◽  
Noble Metals ◽  
Two Dimensional ◽  
Epsilon Near Zero

Nanostructures of noble metals, Au and Ag, indicate the localization-induced correlated phenomena and epsilon-near-zero behaviour from first-principles investigations.

scholarly journals Effect of oxygen vacancy segregation in Au or Pt/oxide hetero-interfaces on electronic structures

RSC Advances ◽  
2017 ◽  
Vol 7 (57) ◽  
pp. 36034-36037 ◽  
Author(s):  
K. Shitara ◽  
A. Kuwabara ◽  
C. A. J. Fisher ◽  
T. Ogawa ◽  
T. Asano ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
First Principles ◽  
Electronic Structures ◽  
Noble Metals ◽  
Yttria Stabilized Zirconia ◽  
First Principles Calculations ◽  
Stabilized Zirconia ◽  
Bader Analysis ◽  
Effect Of Oxygen

We investigated the effects of oxygen vacancy segregation on electronic structures in the vicinity of hetero-interfaces between noble metals (Au and Pt) and yttria stabilized zirconia by performing first-principles calculations and Bader analysis.

SOx Oxidation Kinetics on Pt(111) and Pd(111): First-Principles Computations Meet Microkinetic Modeling

2014 ◽  
Vol 118 (13) ◽  
pp. 6934-6940 ◽  
Author(s):  
H. N. Sharma ◽  
V. Sharma ◽  
T. Hamzehlouyan ◽  
W. Epling ◽  
A. B. Mhadeshwar ◽  
...  
Keyword(s):  
First Principles ◽  
Oxidation Kinetics ◽  
Microkinetic Modeling

scholarly journals Photorealistic modelling of metals from first principles

2019 ◽  
Vol 5 (1) ◽  
Author(s):  
Gianluca Prandini ◽  
Gian-Marco Rignanese ◽  
Nicola Marzari
Keyword(s):  
First Principles ◽  
Noble Metals ◽  
Numerical Approach ◽  
Photorealistic Rendering ◽  
Gold Compounds ◽  
Different Types ◽  
Metallic Compounds ◽  
Ancient Times ◽  
Comprehensive Framework ◽  
Heterogeneous Alloys

AbstractThe colours of metals have attracted the attention of humanity since ancient times, and coloured metals, in particular gold compounds, have been employed for tools and objects symbolizing the aesthetics of power. In this work, we develop a comprehensive framework to obtain the reflectivity and colour of metals, and show that the trends in optical properties and the colours can be predicted by straightforward first-principles techniques based on standard approximations. We apply this to predict reflectivity and colour of several elemental metals and of different types of metallic compounds (intermetallics, solid solutions and heterogeneous alloys), considering mainly binary alloys based on noble metals. We validate the numerical approach through an extensive comparison with experimental data and the photorealistic rendering of known coloured metals.

Sign in / Sign up

Export Citation Format

Share Document