scholarly journals Tungsten-Embedded Graphene: Theoretical Study on a Potential High-Activity Catalyst toward CO Oxidation

Materials ◽  
2018 ◽  
Vol 11 (10) ◽  
pp. 1848 ◽  
Author(s):  
Guoliang Dai ◽  
Lei Chen ◽  
Xin Zhao
Keyword(s):  
Co Oxidation ◽  
Density Functional ◽  
High Efficiency ◽  
Theoretical Study ◽  
Oxidation Mechanism ◽  
Oxidation Of Co ◽  
Tungsten Atom ◽  
Functional Theory ◽  
Toxic Gases ◽  
Activity Catalyst

The oxidation mechanism of CO on W-embedded graphene was investigated by M06-2X density functional theory. Two models of tungsten atom embedded in single and double vacancy (W-SV and W-DV) graphene sheets were considered. It was found that over W-SV-graphene and W-DV-graphene, the oxidation of CO prefers to Langmuir-Hinshelwood (LH) and Eley-Rideal (ER) mechanism, respectively. The two surfaces exhibit different catalytic activity during different reaction stages. The present results imply that W-embedded graphene is a promising catalyst for CO oxidation, which provides a useful reference for the design of a high-efficiency catalyst in detecting and removing of toxic gases.

CO oxidation by MoS2-supported Au19 nanoparticles: effects of vacancy formation and tensile strain

2016 ◽  
Vol 18 (19) ◽  
pp. 13232-13238 ◽  
Author(s):  
Soonho Kwon ◽  
Kihyun Shin ◽  
Kihoon Bang ◽  
Hyun You Kim ◽  
Hyuck Mo Lee
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Catalytic Oxidation ◽  
Density Functional ◽  
Tensile Strain ◽  
Density Functional Theory Calculations ◽  
Vacancy Formation ◽  
Oxidation Of Co ◽  
Functional Theory ◽  
Catalytic Oxidation Of Co

The mechanism of the catalytic oxidation of CO activated by MoS2-supported Au19 nanoparticles (NPs) was studied using density functional theory calculations.

scholarly journals Endohedral Fullerene Fe@C28 Adsorbed on Au(111) Surface as a High-Efficiency Spin Filter: A Theoretical Study

Nanomaterials ◽  
2019 ◽  
Vol 9 (8) ◽  
pp. 1068 ◽  
Author(s):  
Ke Xu ◽  
Tie Yang ◽  
Yu Feng ◽  
Xin Ruan ◽  
Zhenyan Liu ◽  
...  
Keyword(s):  
Transport Properties ◽  
Spin Polarization ◽  
Density Functional ◽  
High Efficiency ◽  
Theoretical Study ◽  
Spin Filter ◽  
Functional Theory ◽  
Potential Applications ◽  
The Right ◽  
Non Equilibrium Green’S Function

We present a theoretical study on the adsorption and spin transport properties of magnetic Fe@C28 using Ab initio calculations based on spin density functional theory and non-equilibrium Green’s function techniques. Fe@C28 tends to adsorb on the bridge sites in the manner of C–C bonds, and the spin-resolved transmission spectra of Fe@C28 molecular junctions exhibit robust transport spin polarization (TSP). Under small bias voltage, the transport properties of Fe@C28 are mainly determined by the spin-down channel and exhibit a large spin polarization. When compressing the right electrode, the TSP is decreased, but high spin filter efficiency (SFE) is still maintained. These theoretical results indicate that Fe@C28 with a large magnetic moment has potential applications in molecular spintronics.

Oxidation of CO by N2O over Al- and Ti-doped graphene: a comparative study

RSC Advances ◽  
2016 ◽  
Vol 6 (69) ◽  
pp. 64832-64840 ◽  
Author(s):  
Mehdi D. Esrafili ◽  
Fariba Mohammadian-Sabet ◽  
Parisa Nematollahi
Keyword(s):  
Density Functional Theory ◽  
Comparative Study ◽  
Co Oxidation ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Oxidation Of Co ◽  
Functional Theory ◽  
Doped Graphene ◽  
Oxidation Mechanisms

In this work, we employ density functional theory calculations to investigate the CO oxidation mechanisms by N2O molecules over Al- or Ti-doped graphene (Al–/Ti–graphene).

Understanding the carbon-monoxide oxidation mechanism on ultrathin palladium nanowires: a density functional theory study

Nanoscale ◽  
2016 ◽  
Vol 8 (4) ◽  
pp. 2041-2045 ◽  
Author(s):  
Po-Yu Yang ◽  
Shin-Pon Ju ◽  
Zhu-Min Lai ◽  
Jenn-Sen Lin ◽  
Jin-Yuan Hsieh
Keyword(s):  
Density Functional Theory ◽  
Carbon Monoxide ◽  
Co Oxidation ◽  
Density Functional ◽  
Dft Calculation ◽  
Oxidation Mechanism ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Palladium Nanowires ◽  
Co Oxidation Mechanism

The CO oxidation mechanism catalyzed by ultrathin helical palladium nanowires (PdNW) was investigated by density functional theory (DFT) calculation.

Energetics of CO oxidation on lanthanide-free perovskite systems: the case of Co-doped SrTiO3

2016 ◽  
Vol 18 (48) ◽  
pp. 33282-33286 ◽  
Author(s):  
Silvia Carlotto ◽  
Marta Maria Natile ◽  
Antonella Glisenti ◽  
Jean-François Paul ◽  
Dimitri Blanck ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Oxidation Of Co ◽  
Functional Theory ◽  
Catalytic Oxidation Of Co ◽  
Complex Metal Oxide ◽  
First Time ◽  
Co Doped

The energetics of the catalytic oxidation of CO on a complex metal oxide are investigated for the first time via density functional theory calculations.

Interface engineering of Ru–Co3O4 nanocomposites for enhancing CO oxidation

2018 ◽  
Vol 6 (23) ◽  
pp. 11037-11043 ◽  
Author(s):  
Changlai Wang ◽  
Shuai Liu ◽  
Dongdong Wang ◽  
Qianwang Chen
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Density Functional ◽  
Catalytic Mechanism ◽  
Density Functional Theory Calculations ◽  
Interface Engineering ◽  
Oxidation Of Co ◽  
Functional Theory

We combine experiment and density functional theory calculations to reveal the catalytic mechanism for the oxidation of CO by constructing a Ru–Co3O4 interface.

The CO oxidation mechanism on the W(111) surface and the W helical nanowire investigated by the density functional theory calculation

2016 ◽  
Vol 18 (4) ◽  
pp. 3322-3330 ◽  
Author(s):  
Ken-Huang Lin ◽  
Shin-Pon Ju ◽  
Jia-Yun Li ◽  
Hsin-Tsung Chen
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Oxidation Mechanism ◽  
Oxidation Reactions ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Theory Calculation ◽  
Co Oxidation Mechanism

Two CO oxidation reactions (CO + O2 → CO2 + O and CO + O → CO2) were considered in the Eley–Rideal (ER) reaction mechanism.

Catalytic oxidation of CO by N2O on neutral Y2MO5 (M = Y, Al) clusters: a density functional theory study

RSC Advances ◽  
2015 ◽  
Vol 5 (93) ◽  
pp. 76651-76659 ◽  
Author(s):  
Hong-Ling Fang ◽  
Lei Xu ◽  
Jia Li ◽  
Bin Wang ◽  
Yong-Fan Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Catalytic Oxidation ◽  
Density Functional ◽  
Catalytic Cycle ◽  
Current Work ◽  
Density Functional Theory Study ◽  
Oxidation Of Co ◽  
Functional Theory ◽  
Catalytic Oxidation Of Co

The full catalytic cycle of CO oxidation by N2O on neutral Y2MO5 (M = Y, Al) clusters has been studied in the current work.

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