A computational study of CO oxidation reactions on metal impurities in graphene divacancies

2018 ◽  
Vol 20 (4) ◽  
pp. 2284-2295 ◽  
Author(s):  
Yanan Tang ◽  
Weiguang Chen ◽  
Zigang Shen ◽  
Chenggang Li ◽  
Dongwei Ma ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Co Oxidation ◽  
Density Functional ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Oxidation Reactions ◽  
Functional Theory ◽  
Metal Impurities ◽  
The Density Functional Theory

Based on the density functional theory calculations, the formation geometry, electronic properties, and catalytic activity of metal impurities in divacancy graphene (M-DG, M = Mo, Fe, Co, and Ni) were systematically investigated.

Modification of the catalytic properties of the Au4 nanocluster for the conversion of methane-to-methanol: synergistic effects of metallic adatoms and a defective graphene support

2015 ◽  
Vol 17 (15) ◽  
pp. 9706-9715 ◽  
Author(s):  
J. Sirijaraensre ◽  
J. Limtrakul
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Density Functional ◽  
Catalytic Properties ◽  
Synergistic Effects ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Oxidation Of Methane ◽  
The Density Functional Theory ◽  
Conversion Of Methane

By means of the density functional theory calculations, enhanced catalytic activity of Au4 cluster for the partial oxidation of methane with the N2O oxidant is observed when the cluster is deposited on top of the Pd/graphene.

CO oxidation over the polyoxometalate-supported single-atom catalysts M1/POM (Fe, Co, Mn, Ru, Rh, Os, Ir, and Pt; POM = [PW12O40]3–): a computational study on the activation of surface oxygen species

2019 ◽  
Vol 48 (18) ◽  
pp. 6228-6235 ◽  
Author(s):  
Chun-Guang Liu ◽  
Li-Long Zhang ◽  
Xue-Mei Chen
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Density Functional ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Catalytic Performance ◽  
Single Atom ◽  
Oxygen Species ◽  
Surface Oxygen ◽  
Functional Theory

Density functional theory calculations have been carried out to explore the catalytic performance of a series of the M1/POM (M = Fe, Co, Mn, Ru, Rh, Os, Ir, and Pt; POM = [PW12O40]3−) single-atom catalysts for CO oxidation.

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.

scholarly journals Synthesis, Mass Spectroscopy Detection, and Density Functional Theory Investigations of the Gd Endohedral Complexes of C82 Fullerenols

Computation ◽  
2021 ◽  
Vol 9 (5) ◽  
pp. 58
Author(s):  
Anastasia A. Shakirova ◽  
Felix N. Tomilin ◽  
Vladimir A. Pomogaev ◽  
Natalia G. Vnukova ◽  
Grigory N. Churilov ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Mass Spectrometry Analysis ◽  
Structure And Properties ◽  
Functional Theory ◽  
Endohedral Complexes ◽  
Spectrometry Analysis ◽  
The Density Functional Theory ◽  
Atomic And Electronic Structure

Gd endohedral complexes of C82 fullerenols were synthesized and mass spectrometry analysis of their composition was carried out. It was established that the synthesis yields a series of fullerenols Gd@C82Ox(OH)y (x = 0, 3; y = 8, 16, 24, 36, 44). The atomic and electronic structure and properties of the synthesized fullerenols were investigated using the density functional theory calculations. It was shown that the presence of endohedral gadolinium increases the reactivity of fullerenols. It is proposed that the high-spin endohedral fullerenols are promising candidates for application in magnetic resonance imaging.

scholarly journals Pd/Pt embedded CN monolayers as efficient catalysts for CO oxidation

2019 ◽  
Vol 21 (46) ◽  
pp. 25743-25748
Author(s):  
Yong-Chao Rao ◽  
Xiang-Mei Duan
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Density Functional ◽  
Carbon Nitride ◽  
Density Functional Theory Calculations ◽  
Catalytic Performance ◽  
Functional Theory ◽  
Spin Polarized ◽  
Planar Carbon

The catalytic performance of Pd/Pt embedded planar carbon nitride for CO oxidation has been investigated via spin-polarized density functional theory calculations.

The effect of defects on the catalytic activity of single Au atom supported carbon nanotubes and reaction mechanism for CO oxidation

2017 ◽  
Vol 19 (33) ◽  
pp. 22344-22354 ◽  
Author(s):  
Sajjad Ali ◽  
Tian Fu Liu ◽  
Zan Lian ◽  
Bo Li ◽  
Dang Sheng Su
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Catalytic Activity ◽  
Carbon Nanotube ◽  
Reaction Mechanism ◽  
Co Oxidation ◽  
Density Functional ◽  
Functional Theory ◽  
Single Walled Carbon Nanotube ◽  
Wales Defect

The mechanism of CO oxidation by O2 on a single Au atom supported on pristine, mono atom vacancy (m), di atom vacancy (di) and the Stone Wales defect (SW) on single walled carbon nanotube (SWCNT) surface is systematically investigated theoretically using density functional theory.

Mechanistic Insight into Construction of Axially Chiral Biaryls via Palladium/Chiral Norbornene Cooperative Catalysis: a DFT-Based Computational Study

2021 ◽  
Author(s):  
Xuexiang Ma ◽  
Aili Feng ◽  
Chengbu Liu ◽  
Dongju Zhang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Cooperative Catalysis ◽  
Mechanistic Insight ◽  
Aryl Bromides ◽  
Axially Chiral ◽  
Insight Into

Density functional theory calculations were performed on a prototype of three-component reactions involving aryl iodides, 2,6-substituted aryl bromides, and acrylates to understand the construction of axially chiral biaryls through the...

Computational study on epoxidation of propylene by dioxygen using the silanol-functionalized polyoxometalate-supported osmium oxide catalyst

2019 ◽  
Vol 6 (12) ◽  
pp. 3482-3492 ◽  
Author(s):  
Yun-Jie Chu ◽  
Xue-Mei Chen ◽  
Chun-Guang Liu
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Oxide Catalyst ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Single Site ◽  
Functional Theory ◽  
Epoxidation Of Propylene ◽  
Osmium Oxide

The silanol-functionalized POM-supported single-site Os oxide catalyst has been theoretically considered for epoxidation of propylene in the presence of dioxygen based on density functional theory calculations.

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