1 |
A DFT study of volatile organic compounds
adsorption on transition metal deposited graphene |
A DFT study of volatile organic compounds
adsorption on transition metal deposited graphene |
Recently, elevated global emission of volatile organic compounds (VOCs) was associated to the acceleration and increasing severity of climate change worldwide. In this work, we investigated the performance of VOCs removal via modified carbon-based adsorbent using density functional theory. Here, four transition metals (TMs) including Pd, Pt, Ag, and Au were deposited onto single-vacancy defective graphene (SDG) surface to increase the adsorption efficiency. Five prototypical VOCs including benzene, furan, pyrrole, pyridine, and thiophene were used to study the adsorption capability of metal-deposited graphene adsorbent. Calculation results revealed that Pd, Pt, Au, and Ag atoms and nanoclusters bind strongly onto
the SDG surface. In this study, benzene, furan and pyrrole bind in the -interaction mode using delocalized -electron in aromatic ring, while pyridine and thiophene favor X- interaction mode, donating
lone pair electron from heteroatom. In terms of adsorption, pyridine VOC adsorption strengths to the TM-cluster doped SDG surfaces are Pt4 (-2.11 eV) > Pd4 (-2.05 eV) > Ag4 (-1.53 eV) > Au4 (-1.87 eV). Our findings indicate that TM-doped SDG is a suitable adsorbent material for VOC removal. In addition, partial density of states analysis suggests that benzene, furan, and pyrrole interactions with TM cluster are based on p-orbitals of carbon atoms, while pyridine and thiophene interactions are facilitated by hybridized sp2-orbitals of heteroatoms. This work provides a key insight into the fundamentals of VOCs adsorption on carbon-based adsorbent. |
ศิริพร จึงสุทธิวงษ์ |
Q1 |
นานาชาติ |
ชื่อวารสาร
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Applied Surface Science
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2 |
Preparation and characterization of modified telechelic natural rubber-based pressure-sensitive adhesive |
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ศิริวัฒน์ ระดาบุตร |
Q3 |
นานาชาติ |
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3 |
Photoresponsive Nano-Coumarin with Indole Auxin Hormone |
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รักเกียรติ จิตคติ |
Q3 |
นานาชาติ |
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4 |
Non-Enzymatic Glucose Sensors for Sensitive Amperometric Detection Based on Simple Method of Nickel Nanoparticles Decorated on Magnetite Carbon Nanotubes Modified Glassy Carbon Electrode |
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มะลิวรรณ อมตธงไชย |
Q3 |
นานาชาติ |
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5 |
Synthesis and properties biodegradable hydrogels based on cross-linked natural rubber and cassava starch |
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ชัยวุฒิ วัดจัง |
Q3 |
นานาชาติ |
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6 |
Push-Pull N-Annulated Perylene-Based Sensitizers for Dye-Sensitized Solar Cells: Theoretical Property Tuning by DFT/TDDFT |
Push-Pull N-Annulated Perylene-Based Sensitizers for Dye-Sensitized Solar Cells: Theoretical Property Tuning by DFT/TDDFT |
We evaluate the effects of donor and p-linker moieties on power-conversion efficiency for a series of push-pull type, Nannulated perylene dyes for dye-sensitized solar cells. Triphenylamine and diphenylamine are used as electron donors. We investigate the structural, optical, and electronic properties of dyes by performing density functional theory (DFT) calculations at the B3LYP level, using the 6-311G(d,p) basis set. Electronic absorption wavelengths were investigated using time dependent DFT (TD-DFT) calculations on M062x/6-311G(d,p) in THF. Our calculated results reveal that the diphenylamine (DPA) donor provides a small dihedral angle between diphenylamine and the perylene core, resulting in a red-shifted absorption spectrum. Introduction of an O-methoxy substituent into diphenylamine improves its donor properties, red-shifts the absorption wavelength, and increases the dipole moment, indicating increased intramolecular charge transfer in the Omethoxy substituted dye. Incorporation of a C-C triple bond in linker extends the p-conjugation system and decreases the dihedral angle between N-annulated perylene and cyanoacrylic acid; the dye adopts a planar structure, causing a red-shift in the absorption spectrum. Our results demonstrate that use of computational design can to help the experimentalist for out looking future developments to identify push-pull perylene sensitizers for highly efficient solar cells. |
ศิริพร จึงสุทธิวงษ์ |
Q2 |
นานาชาติ |
ชื่อวารสาร
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CHEMISTRYSELECT
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7 |
Gold nanoparticles stabilized by starch polymer and their use as catalyst in homocoupling of phenylboronic acid |
Gold nanoparticles stabilized by starch polymer and their use as catalyst in homocoupling of phenylboronic acid |
In this study, gold nanoparticles (Au NPs) stabilized by a starch polymer have been successfully prepared and characterized via a number of techniques including X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD), UV-visible spectroscopy (UV-vis), transmission electron microscopy (TEM), and dynamic light scattering (DLS) measurements. The catalytic activity of starch-stabilized Au NPs was also examined toward the homocoupling of phenylboronic acid in water using oxygen in air as oxidant at an ambient temperature (25 ± 1 °C). Several parameters including the catalyst loading, base equivalent (eq.), base type, and reaction time were studied. This study offers a simple, inexpensive and environmentally friendly procedure for the stabilization of colloidal gold catalysts using a hydroxyl-rich structure of starch polymer with a great promise through potential applications in related fields. |
เสนอ ชัยรัมย์ |
Q1 |
นานาชาติ |
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8 |
Starch-supported gold nanoparticles and their use in 4-nitrophenol reduction |
Starch-supported gold nanoparticles and their use
in 4-nitrophenol reduction |
Gold nanoparticles (AuNPs) have been synthesized through a green synthesis method using mung bean starch (MBS) as both reducing and stabilizing agents. The chemical state was analyzed by X-ray photoelectron spectroscopy (XPS). The crystalline structures were characterized by X-ray diffraction (XRD). The thermal properties were measured by thermogravimetric analysis and differential thermal analysis (TGA/DTA). The surface morphology was investigated by scanning electron microscopy (SEM). In order to investigate the catalytic activity, the mung bean starch-supported AuNPs (MBS-AuNPs) was utilized as a heterogeneous catalyst in the reduction of 4-nitrophenol (4-NP) in the presence of sodium borohydride (NaBH4). The kinetic studies under the different experimental conditions were performed in order to determine the activation parameters from the Arrhenius and Eyring equations. It was found that the activation energy (Ea), activation enthalpy (DH# ) and activation entropy (DS# ) were calculated to be 47.42 kJ mol1 , 44.78 kJ mol1 and 261.49 kJ mol1 , respectively. In addition, the catalytic activity was 73% reduction after recycling at the end of the fifth use. This work offers a non-toxic procedure for the synthesis of nanoparticles using starch-rich polymers with a great promise toward other potential applications. |
เสนอ ชัยรัมย์ |
Q2 |
นานาชาติ |
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9 |
Influence of Pyrolytic Carbon Black Prepared from Waste Tires on Mechanical Properties of Natural Rubber Vulcanizates |
Influence of Pyrolytic Carbon Black Prepared from Waste Tires on Mechanical Properties of Natural Rubber Vulcanizates |
This research aimed to investigate the possibility of pyrolytic carbon black (PCB) used as filler in natural rubber (NR) and its effect on Mooney viscosity, cure characteristics and mechanical properties compared with commercial carbon black (N774). The results revealed that Mooney viscosity, stiffness and heat build-up tended to increase with increasing both PCB and N774 loading, whereas elongation at break decreased. However, the maximum tensile and tear strengths appeared at the optimum filler loading for both PCB and N774. At similar filler content, PCB-filled NR compounds have higher cure time, heat build-up and thermal resistance. Nevertheless, they exhibited lower Mooney viscosity and mechanical properties compared to N774-filled NR. Finally, it can be concluded that PCB could be utilized as filler in NR compound to act as semi-reinforcing filler and was classified as a filler to reduce costs. |
สราวุธ ประเสริฐศรี |
Q3 |
นานาชาติ |
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10 |
Significant enhancement in the performance of porphyrin for dye-sensitized solar cells: aggregation control using chenodeoxycholic acid |
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In this work, a series of porphyrin-based sensitizers, coded as ZnTEP, ZnTTEP, and ZnTTTD in which different kinds of thienyl groups are used as the p-linker, have been designed and successfully synthesized. Their synthesis, photophysical and electrochemical properties, and theoretical DFT calculations, as well as their applications in dye-sensitized solar cells (DSSCs) are reported. The results showed that the power conversion efficiency (Z) increases in the order of 1.14, 2.15 and 3.51% for ZnTEP, ZnTTEP and ZnTTTD, respectively. A significant improvement in the Z value was achieved with ZnTTTD-based solar cells, which was approximately three times the magnitude when compared to the lowest ZnTEP-based solar cells. Moreover, the effects of chenodeoxycholic acid (CDCA) in a dye solution as a co-adsorbent on the photovoltaic performance of DSSCs were investigated. It was found that the coadsorption of CDCA can hinder the formation of dye aggregates and the improve electron injection yield and thus Jsc. The Z value for ZnTTTD with the CDCA co-sensitizer dramatically increases up to 6.51%. This understanding of p-linker and co-sensitizer effects on the performance of porphyrins will serve as a guideline for the design of future dye sensitizers for DSSCs. |
ทินกร แก้วอินทร์ |
Q1 |
นานาชาติ |
ชื่อวารสาร
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NEW JOURNAL OF CHEMISTRY
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11 |
A spectroscopic study of indigo dye in aqueous solution: A combined experimental and TD-DFT study |
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This study reports UV–Visible spectra and electronic structures of indigo (IG) in aqueous solution using a combination of experimental and theoretical methods. In the visible region, the experimental absorption spectrum of the solution showed a broad peak with the longest wavelength of maximal absorption (λmax) value at 708 nm. For the theoretical method, a trans-IG monomer and a trans-IG bound with two water molecules (IG.2W) were optimized in the ground state using the B3LYP and B3LYP-D3 calculations with the 6-31 + G(d,p) basis set and the SCRF-CPCM model for taking solvent effect into account was also applied. Sequentially, the UV–Visible spectra and λmax of the optimized trans-IG and IG.2W models in the implicit water were simulated by the time-dependent density functional theory (TD-DFT) calculations. The TD-DFT methods including BLYP, B3LYP, PBE0, CAM-B3LYP, M06-2X, ωB97XD, LC-BLYP, and LC-ωPBE functionals without and with the D3 correction and the 6-31 + G(d,p) basis set were selected. The results pointed out that BLYP and BLYP-D3 were the best methods because they could reproduce the experimental λmax value of IG in aqueous solution. The predicted λmax values of IG.2W were almost equal to 708 nm (the experimental data), indicating that IG.2W could be responsible for optical properties of IG. |
ศิริพร จึงสุทธิวงษ์ |
Q2 |
นานาชาติ |
ชื่อวารสาร
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JOURNAL OF LUMINESCENCE
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12 |
Development of interactive particulate-level visualization in chemistry by using augmented reality technology: Collision theory and chemical reaction rate |
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ศักดิ์ศรี สุภาษร |
Q2 |
นานาชาติ |
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13 |
Multi step energy transfer between three Si_LTL and SiGe_LTL zeoliteloaded dyes |
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ศิริพร จึงสุทธิวงษ์ |
Q2 |
นานาชาติ |
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14 |
Fabrication of a three-dimensional electrochemical paper-based device (3D-ePAD) for individual and simultaneous detection of ascorbic acid, dopamine and uric acid |
Fabrication of a three-dimensional electrochemical paper-based device (3D-ePAD) for individual and simultaneous detection of ascorbic acid, dopamine and uric acid |
We report the development of a three-dimensional electrochemical paper-based analytical device (3DePAD) for the individual and simultaneous determination of ascorbic acid (AA), dopamine (DA) and uric acid (UA). The device was fabricated by alkyl ketene dimer (AKD)-inkjet printing of a circularly hydrophobic zone on filter paper for application of aqueous samples coupled with screen-printing of the electrodes on the paper which was folded underneath hydrophobic zone. A self-assembled threeelectrode system, comprising a graphite paste modified with Fe3O4@Au-Cys/PANI was fabricated on the patterned paper by screen printed through the pre-designed transparent film slit. The three electrodes of Fe3O4@Au-Cys/PANI modified graphite electrodes (Fe3O4@Au-Cys/PANI/GFE) on the layout paper were served as the working electrode, the reference electrode, and the counter electrode, respectively. Cyclic voltammetry (CV) was used to study the electrochemical mechanism of AA, DA and UA. The results indicated that a high sensitivity towards AA, DA and UA was observed. Our results suggested that coating the working electrode with anionic surfactant, SDS (1 mM, pH 2), provides the distinguishable oxidation peak potential of AA and did not overlap with the oxidation peak of DA and UA. As a result, simultaneous determination of these three molecules in a mixture can be achieved. Examples of individual quantification of DA and UA in pharmaceutical and urine samples were demonstrated using differential pulse voltammetry (DPV). Under the optimum condition, the developed 3D-ePAD gave a linearity ranged from 20 to 1,000 µM for both DA and UA. The detection limits were 2.19 and 1.80 µM for DA and UA, respectively. There are no significant matrix interferences in the analyzed samples which can be concluded that the proposed method is suitable for the quantification of DA and UA with sufficient accuracy and precision. |
มะลิวรรณ อมตธงไชย |
Q3 |
นานาชาติ |
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15 |
การพัฒนาความเข้าใจมโนมติของนักเรียนระดับมัธยมศึกษาปีที่ 5 เรื่อง อัตราการเกิดปฏิกิริยาเคมี ด้วยการทดลองแบบสืบเสาะ |
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สุภาพ ตาเมือง |
Q3 |
นานาชาติ |
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16 |
Carbon-doped boron nitride nanosheet as a promising metal-free catalyst for NO reduction: DFT mechanistic study |
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ศิริพร จึงสุทธิวงษ์ |
Q3 |
นานาชาติ |
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17 |
Monitoring of glucose and ethanol during winefermentation by bienzymatic biosensor |
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อัญชลี สำเภา |
Q3 |
นานาชาติ |
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18 |
Selective amperometric flow-injection analysis of carbonfuran using a molecularly-imprinted polymer and gold coated magnetite modified carbon nanotube-paste electrode |
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มะลิวรรณ อมตธงไชย |
Q3 |
นานาชาติ |
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19 |
Complexometric and argentometric titrations using thread-based analytical devices |
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ปุริม จารุจำรัส |
Q3 |
นานาชาติ |
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20 |
Molecular docking study of pyrrolyl benzohydrazide derivatives to explore the structure requirements of InhA inhibitors |
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พรพรรณ พึ่งโพธิ์ |
Q3 |
นานาชาติ |
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21 |
Rational design of PknB inhibitors in class of 4-oxo-crotonic acid derivatives as highly potent anti-tuberculosis agents |
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พรพรรณ พึ่งโพธิ์ |
Q3 |
นานาชาติ |
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22 |
Computer aided molecular design of ATPase inhibitors in a series of 7-chloro-4-piperazinoquinoline derivatives: Molecular docking and 3D-QSAR study |
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พรพรรณ พึ่งโพธิ์ |
Q3 |
นานาชาติ |
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23 |
Elucidating structural basis of 4-aminoquinoline derivatives as novel M. tuberculosis DNA GyrB inhibiters: molecular docking study |
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พรพรรณ พึ่งโพธิ์ |
Q3 |
นานาชาติ |
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24 |
Structure based drug design of 2-(1H-benzo[d]imidazol-2-yl)-2-cyanovinyl as DNA gyrase subunit B inhibitors for anti-tuberculosis agent |
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พรพรรณ พึ่งโพธิ์ |
Q3 |
นานาชาติ |
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25 |
carboxamide analogues as DNA gyrase subunit B inhibitors for anti-tuberculosis agents: 3D-QSAR Molecular docking calculations |
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พรพรรณ พึ่งโพธิ์ |
Q3 |
นานาชาติ |
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26 |
Molecular modeling of InhA inhibitors in the class of Benzimidazole derivatives as a novel Anti-tuberculosis agents |
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พรพรรณ พึ่งโพธิ์ |
Q3 |
นานาชาติ |
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27 |
The equilibrium study of methylene blue from aqueous solution using zeolite synthesized as highly potential adsorbent from water sludge |
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พรพรรณ พึ่งโพธิ์ |
Q3 |
นานาชาติ |
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28 |
Utilization of zeolites synthesized from water sludge for heavy metal treatment in wastewater |
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พรพรรณ พึ่งโพธิ์ |
Q3 |
นานาชาติ |
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29 |
A Novel Benzo[d,e]Chromene for Organic Light Emitting Diodes (OLEDs) |
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รักเกียรติ จิตคติ |
Q3 |
นานาชาติ |
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30 |
Poly(m-ferrocenylaniline) modified carbon nanotubes-paste electrode encapsulated in nafion film for selective and sensitive determination of dopamine and uric acid in the presence of ascorbic acid |
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เสนอ ชัยรัมย์ |
Q3 |
นานาชาติ |
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31 |
Fabricating Simple Wax Screen-Printing Paper-Based Analytical Devices To Demonstrate the Concept of Limiting Reagent in Acid−Base Reactions |
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เสนอ ชัยรัมย์ |
Q3 |
นานาชาติ |
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32 |
Atomic force microscopy investigation of phase morphology correlated with adhesive properties for modified telechelic natural rubber based-pressure sensitive adhesive |
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ศิริวัฒน์ ระดาบุตร |
Q3 |
นานาชาติ |
|
33 |
Use of a smartphone as a Colorimetric Analyzer in Paper-based Devices for Sensitive and Selective determination of Mercury in Water Samples |
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ปุริม จารุจำรัส |
Q3 |
นานาชาติ |
ชื่อวารสาร
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Analytical Sciences
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34 |
Comparison of reinforcing efficiency between calcium carbonate/carbon black and calcium carbonate/silica hybrid filled natural rubber composites |
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สราวุธ ประเสริฐศรี |
Q3 |
นานาชาติ |
|
35 |
Thiocyanate Free Ruthenium(II) Complexes for Dye Sensitized Solar Cells (DSSCs) |
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รักเกียรติ จิตคติ |
Q3 |
นานาชาติ |
ชื่อวารสาร
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Defect & Diffusion Forum
|
36 |
DFT Study of Catalytic CO2 Hydrogenation over Pt-Decorated Carbon Nanocones: H2 Dissociation Combined with the Spillover Mechanism |
DFT Study of Catalytic CO2 Hydrogenation over Pt-Decorated Carbon Nanocones: H2 Dissociation Combined with the Spillover Mechanism |
In this work, we investigate the catalytic role of platinum-decorated defective CNC (Pt/dCNC) in CO2 hydrogenation to formic acid (FA) by a density functional theory (DFT) approach. The reaction follows the equation CO2(g) + H2(g) → HCOOH(g). Combining highly reactive Pt atoms with defective CNC provides Pt/dCNC, a reactive monodispersed atomic catalyst for CO2 hydrogenation. We propose our new mechanism of CO2 hydrogenation over the Pt/dCNC catalyst involving a H2 dissociation and H spillover sequence that is energetically favorable. The rate-determining step is formic acid desorption that requires an energy barrier of 1.11 eV. Furthermore, our findings show that the rate of FA production is dependent on H2 concentration. Altogether, the theoretical results support the concept of the spillover mechanism, playing a key role in promoting CO2 hydrogenation via a formate intermediate. These results improve our understanding of the mechanism involving H2 dissociation with the H spillover process and the catalytic reactions that are very important for the development of highly efficient catalysts for CO2 conversion into FA. |
ศิริพร จึงสุทธิวงษ์ |
Q1 |
นานาชาติ |
|
37 |
A highly sensitive fenobucarb electrochemical sensor based on graphene nanoribbons-ionic liquid-cobalt phthalocyanine composites modified on screen-printed carbon electrode coupled with a flow injection analysis |
A highly sensitive fenobucarb electrochemical sensor based on graphene nanoribbons-ionic liquid-cobalt phthalocyanine composites modified on screen-printed carbon electrode coupled with a flow injection analysis |
A sensitive and rapid method for the determination of fenobucarb by using screen-printed carbon electrode modified with graphene nanoribbons - ionic liquid - cobalt phthalocyanine (GNRs-IL-CoPc/SPCE) composites based on flow injection analysis (FIA) was developed and applied to vegetable samples. The prepared GNRs-IL-CoPc composite was characterized by Fourier transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD), scanning electron microscopy (SEM), and atomic force microscopy (AFM). Moreover, cyclic voltammetry (CV), differential pulse voltammetry (DPV), and electrochemical impeda |