scholarly journals On the Effects of Doping on the Catalytic Performance of (La,Sr)CoO3. A DFT Study of CO Oxidation

Catalysts ◽  
2019 ◽  
Vol 9 (4) ◽  
pp. 312 ◽  
Author(s):  
Antonella Glisenti ◽  
Andrea Vittadini
Keyword(s):  
Catalytic Activity ◽  
Co Oxidation ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Formation Energy ◽  
Oxygen Vacancies ◽  
Catalytic Performance ◽  
Energy Profiles ◽  
High Concentrations ◽  
3D Impurities

The effects of modifying the composition of LaCoO3 on the catalytic activity are predicted by density functional calculations. Partially replacing La by Sr ions has benefical effects, causing a lowering of the formation energy of O vacancies. In contrast to that, doping at the Co site is less effective, as only 3d impurities heavier than Co are able to stabilize vacancies at high concentrations. The comparison of the energy profiles for CO oxidation of undoped and of Ni-, Cu-m and Zn-doped (La,Sr)CoO3(100) surface shows that Cu is most effective. However, the effects are less spectacular than in the SrTiO3 case, due to the different energetics for the formation of oxygen vacancies in the two hosts.

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.

Remarkable Activity of Nanoarchitectonics Mesoporous CuO/CeO2–TiO2 Prepared by Nanocasting and Deposition Precipitation Techniques

2020 ◽  
Vol 20 (5) ◽  
pp. 2791-2802
Author(s):  
Duangamol Ongmali ◽  
Sakollapath Pithakratanayothin ◽  
Sureerat Jampa ◽  
Apanee Luengnaruemitrchai ◽  
Thanyalak Chaisuwan ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Catalytic Activity ◽  
Co Oxidation ◽  
Crystallite Size ◽  
Oxygen Vacancies ◽  
Redox Properties ◽  
Oxygen Defect ◽  
Nitrate Salt ◽  
Hard Template ◽  
Different Levels

In this work, a ceria (CeO2) support was modified with titania (TiO2) by nanocasting using MCM-48 as a hard template and then loading Cu (as the nitrate salt) at different levels (3–9% by weight) by deposition-precipitation followed by calcination. The addition of TiO2 in MSP CeO2 revealed that the MSP CeO2 was significantly improved the oxygen vacancies of the catalyst by increasing the Ce3+ content from 38 to 75% and stabilizing the Ce3+ species by bonding with the oxygen as Ce(4f)-O(2p)-Ti(3d). Moreover, the bonding of MSP CeO2 with TiO2 generated the oxygen defect vacancies (s–Ti3+), allowing Cu2+ to occupy and be reduced to Cu+ during calcination. The smaller CeO2 crystallite size (2.7 nm) of 9Cu/CeO2–TiO2 increased the mass-specific CO-Oxidation, showing the best catalytic activity due to its highest redox properties, as determined by H2-TPR and also showing resistant property to water and carbon dioxide. Indeed, water was adsorbed on the Ce3+ sites, generating OHads which reacted with CO to form –COOH, resulting in CO2.

Ab Initio Studies of Nb Doping Effect on the Formation and Diffusion of Oxygen Vacancy and Ti Interstitial in Rutile TiO2

2011 ◽  
Vol 304 ◽  
pp. 142-147 ◽  
Author(s):  
Xu Wang ◽  
Fu He Wang
Keyword(s):  
Activation Energy ◽  
Oxygen Vacancy ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Formation Energy ◽  
Suppressive Effect ◽  
Nb Doping ◽  
O Vacancy ◽  
And Migration ◽  
And Diffusion

The effect of Nb doping on the formation and diffusion of O vacancies and interstitial Ti in rutile TiO2 are studied by the use of ab initio density-functional calculations. Our calculation showed that the activation energy for the diffusion of O vacancy with Nb doping is higher than that of pure. That owing to suppressive effect of Nb doping on the formation of O vacancy. Different from the effect of Nb doping on O vacancy, both of the formation energy and migration barrier of interstitial Ti increase with the Nb doping. Our calculated results may be one of the reasons why Nb doping can improve oxidation resistance of γ-TiAl.

Enhanced Catalytic Activity of Carbon Nanotubes for the Oxidation of Cyclohexane by Filling with Fe, Ni, and FeNi alloy Nanowires

2016 ◽  
Vol 69 (6) ◽  
pp. 689 ◽  
Author(s):  
Xixian Yang ◽  
Yuhang Li ◽  
Hao Yu ◽  
Xuchun Gui ◽  
Hongjuan Wang ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Catalytic Activity ◽  
Wall Thickness ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Catalytic Performance ◽  
General Strategy ◽  
Thin Walls ◽  
Alloy Nanowires ◽  
Relationship Of

Fe-, Ni-, and alloyed FeNi-filled carbon nanotubes (Fe@CNT, Ni@CNT, and FeNi@CNT) were prepared by a general strategy using a mixture of xylene and dichlorobenzene as carbon source, and ferrocene, nickelocene, and their mixture as catalysts. By tailoring the composition of the carbon precursor, the filling ratio and the wall thickness of metal@CNT could be controlled. For the catalytic oxidation of cyclohexane in liquid phase with molecular oxygen as oxidant, the highest activity was obtained over Fe@CNT synthesized from pure dichlorobenzene. However, Ni filling did not improve the activity of CNTs. The effects of metal filling, wall thickness, and defects on catalytic activity were investigated to determine the structure–activity relationship of the filled CNTs. The enhanced catalytic performance can be attributed to a combined contribution of thin walls of CNTs and confined electron-donating metals, which are favourable to electron transfer on the surfaces of CNTs. The modification of the electronic structure of CNTs upon Fe and Ni fillers insertion was elucidated through density functional theory calculations.

High-heat treatment enhanced catalytic activity of CuO/CeO2 catalysts with low CuO content for CO oxidation

2020 ◽  
Vol 10 (15) ◽  
pp. 5256-5266 ◽  
Author(s):  
Jihang Yu ◽  
Qiangsheng Guo ◽  
Xiuzhen Xiao ◽  
Haifang Mao ◽  
Dongsen Mao ◽  
...  
Keyword(s):  
Heat Treatment ◽  
Catalytic Activity ◽  
Co Oxidation ◽  
Active Sites ◽  
High Heat ◽  
Catalytic Performance

CuO/CeO2 catalysts with low CuO content and calcined at 800 °C exhibited better catalytic performance than those calcined at 500 °C. The coordinatively unsaturated copper atoms were proved to be the main active sites in the CuO/CeO2 catalysts.

The Different Morphology of Co3O4 Catalysts and Application in the Abatement of Carbon Monoxide

2021 ◽  
Vol 21 (12) ◽  
pp. 6082-6087
Author(s):  
Chih-Wei Tang ◽  
Hsiang-Yu Shih ◽  
Ruei-Ci Wu ◽  
Chih-Chia Wang ◽  
Chen-Bin Wang
Keyword(s):  
Carbon Monoxide ◽  
Catalytic Activity ◽  
Co Oxidation ◽  
Nitrogen Adsorption ◽  
Catalytic Performance ◽  
Precipitation Method ◽  
X Ray Diffraction ◽  
X Ray ◽  
Temperature Programmed ◽  
Adsorption Desorption

The increase of harmful carbon monoxide (CO) caused by incomplete combustion can affect human health even lead to suffocation. Therefore reducing the CO discharged by vehicles or factories is urgent to improve the air quality. The spinel cobalt (II, III) oxide (Co3O4) is an active catalyst for CO abatement. In this study, we tried to fabricate dispersing Co3O4 via the dispersion-precipitation method with acetic acid, formic acid, and oxalic acid as the chelating dispersants. Then, the asprepared samples were calcined at 300 ºC for 4 h to obtain active catalysts, and assigned as Co(A), Co(F) and Co(O) respectively, the amount of the dispersants used are labeled as I (0.12 mole), II (0.03 mole) and III (0.01 mole). For comparison, another CoAP sample was prepared via alkaliinduced precipitation and calcined at 300 ºC. All samples were characterized by X-ray diffraction (XRD), temperature-programmed reduction (TPR), scanning electron microscope (SEM), and nitrogen adsorption/desorption system, and the catalytic activity focused on the CO oxidation. The influence of chelating dispersant on the performance of abatement of CO was pursued in this study. Apparently, the results showed that the chelating dispersant can influence the catalytic activity of CO abatement. An optimized ratio of dispersant can improve the performance, while excess dispersant lessens the surface area and catalytic performance. The series of Co(O) samples can easily donate the active oxygen since the labile Co–O bonding and indicated the preferential performance than both Co(A) and Co(F) samples. The nanorod Co(O)-II showed preferential for CO oxidation, T50 and T90 approached 96 and 127 ºC, respectively. Also, the favorable durability of Co(O)-II sample maintains 95% conversion still for 50 h at 130 ºC and does not emerge deactivation.

scholarly journals Rendering Visible-Light Photocatalytic Activity to Undoped ZnO via Intrinsic Defects Engineering

Catalysts ◽  
2020 ◽  
Vol 10 (10) ◽  
pp. 1163
Author(s):  
Lan-li Chen ◽  
Bao-gai Zhai ◽  
Yuan Ming Huang
Keyword(s):  
Photocatalytic Activity ◽  
Methyl Orange ◽  
Visible Light ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Intrinsic Defect ◽  
Visible Light Photocatalytic Activity ◽  
Zno Nanocrystals ◽  
Visible Light Photocatalytic

It is significant to render visible-light photocatalytic activity to undoped ZnO nanostructures via intrinsic defect engineering. In this work, undoped ZnO nanocrystals were derived via co-precipitation synthesis. The resulting ZnO nanocrystals were characterized by means of X-ray diffraction, scanning electron microscopy, photoluminescence spectroscopy, and ultraviolet-visible absorption spectroscopy, respectively. The visible-light photocatalytic activity of the products were characterized by monitoring the decomposition of methyl orange in water under visible-light illumination of a 300 W halogen lamp. It is found that undoped ZnO nanocrystals exhibit visible-light photocatalytic activity with their first-order rate constant up to 4.6 × 10−3 min−1. Density functional calculations show that oxygen vacancies create deep energy levels at EV + 0.76 eV in the bandgap of ZnO. In conjunction with the density functional calculations, the photocatalytic degradation of methyl orange under visible-light irradiation provides direct evidence that oxygen vacancies in ZnO nanocrystals yield the visible-light photocatalytic activity. Our results demonstrate that visible-light photocatalytic activity can be endowed to undoped ZnO nanocrystals by manipulating the intrinsic defects in ZnO. Intrinsic defect-modulated ZnO photocatalysts thus represent a powerful configuration for further development toward visible-light responsive photocatalysis.

scholarly journals Structural and electronic properties of the Ptn–PAH complex (n = 1, 2) from density functional calculations

2014 ◽  
Vol 16 (34) ◽  
pp. 18586-18595 ◽  
Author(s):  
Mehdi Mahmoodinia ◽  
Mahsa Ebadi ◽  
Per-Olof Åstrand ◽  
De Chen ◽  
Hong-Ye Cheng ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Electronic Properties ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Carbon Surface ◽  
Structural And Electronic Properties

The catalytic activity of the Pt atom and dimer can be changed by modifying its chemical surroundings and single layers of Pt atoms have a different catalytic activity as compared to Pt clusters on a carbon surface.

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