Decomposition of formic acid via carboxyl mechanism on the graphene nanosheet decorated by Cr, Mn, Fe, Co, Ni, Pd, Ag, and Cd metals: A DFT study

Gharib, Azar; Arab, Ali

doi:10.1016/j.ijhydene.2022.09.203

Cited by 7 publications

(5 citation statements)

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“…The HCOOH molecule is adsorbed on the nickel single atom, often via carbonyl oxygen. The gain in its adsorption energy is about 0.8 eV, which is an average value as compared with other transition metals and does not indicate too weak or too strong bonding with the metal atom [151]. In the literature devoted to the study of the mechanism of the HCOOH decomposition to H 2 and CO 2 , there are two ways to initiate the reaction: through the formation of the formate species HCOO* (activation of the O-H bond) and through the formation of the carboxyl species *COOH (activation of the C-H bond).…”

Section: H 2 Production From Formic Acidmentioning

confidence: 71%

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Supported Ni Single-Atom Catalysts: Synthesis, Structure, and Applications in Thermocatalytic Reactions

2023

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Nickel is a well-known catalyst in hydrogenation and dehydrogenation reactions. It is currently used in industrial processes as a homogenous and heterogeneous catalyst. However, to reduce the cost and increase the efficiency of catalytic processes, the development of single-atom catalysts (SACs) seems promising. Some SACs have already shown increased activity and stability as compared to nanoparticle catalysts. From year to year, the number of reports devoted to nickel SACs is growing rapidly. Among them, there are very few articles devoted to thermal catalysis, but at the same time, this subject is important. Thus, this review discusses recent advances in the synthesis, structure, and application of nickel SACs, mainly in catalytic hydrogenation/dehydrogenation reactions and in the dry reforming of methane. The collected and analyzed data can be useful in the development of novel nickel SACs for various processes.

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Section: H 2 Production From Formic Acidmentioning

confidence: 71%

“…Recall that the reaction of formic acid decomposition can proceed both in the gaseous and liquid phases. Gharib and Arab considered both approaches [151]. To approximate the liquid phase, the authors used the polarized continuum model for calculations.…”

Section: H 2 Production From Formic Acidmentioning

confidence: 99%

Supported Ni Single-Atom Catalysts: Synthesis, Structure, and Applications in Thermocatalytic Reactions

2023

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“…Formic acid was decomposed in the presence of Pd x % –Mn y % /DFNS catalysts, SF and DI water (as a solvent), and produced hydrogen and carbon dioxide gas through the mechanism proposed in Figure . In this process, FA was first converted to H + and HCO 2 – on the surface of the catalyst, and then H 2(g) was released after losing CO 2 . , …”

Section: Resultsmentioning

confidence: 99%

“…In this process, FA was first converted to H + and HCO 2 − on the surface of the catalyst, and then H 2(g) was released after losing CO 2 . 98,99 For the formic acid decomposition reaction, various parameters such as temperature, amount of FA, SF, catalyst, and calcination temperature were investigated (Figures S14− S17 and Tables 2 and S3). Based on the obtained results, the optimal conditions were determined with 3 mL of FA, 3 mL of DI water, 2 g of SF, and 50 mg of Pd 6% −Mn 3% /DFNS catalyst at a temperature of 80 °C.…”

Section: Catalyst Application In Direct Hydrogen Productionmentioning

confidence: 99%

Hydrogenation of Ethyl Levulinate to Gamma-Valerolactone with Formic Acid and a Palladium–Manganese Catalyst Immobilized on Dendritic Fibrous Nanosilica (DFNS)

Khabazi,

Najafi Chermahini,

Luque

et al. 2024

Energy Fuels

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Gamma-valerolactone (GVL) is a useful chemical with various applications obtained from the hydrolysis of lignocellulosic biomass. The present study aims to explore the synthesis of GVL through the hydrogenation of ethyl levulinate (EL) using a palladium−manganese bimetallic catalyst immobilized on a dendritic fibrous nanosilica (Pd x% −Mn y% /DFNS). The key strategy in this reaction involves utilizing the formic acid (FA) decomposition reaction to generate indirect hydrogen and catalytic transfer hydrogenation (CTH) process to convert EL to GVL, a safe and environmentally friendly method. As an economical and available source, EL has less acidity than LA and is more easily separated from the reaction medium. Also, FA (as a byproduct in various processes) can be used as a liquid medium to store hydrogen gas (without the risk of explosion). It can be a potential solution for long-term energy storage by considering the necessary infrastructure. This research showed that the catalytic activity of Pd has developed in the presence of Mn and DFNS and can be affordable. In this reaction, various parameters were investigated. Under the best conditions (1 mL of ethyl levulinate, 3 mL of formic acid, 3 mL of deionized water, 2 g of sodium formate, 50 mg of Pd 6% −Mn 3% /DFNS catalyst, and 8 h), the yields obtained for GVL are 70 and 99.5% at 180 and 230 °C, respectively. Meanwhile, the yield of GVL under the same conditions (without formic acid and sodium formate) using direct molecular hydrogen (2 MPa) at 180 °C was 76%. Also, various methods were used to characterize the catalysts, including Fourier transform infrared spectroscopy (FT-IR), X-ray diffraction, Brunauer−Emmett−Teller, inductively coupled plasma mass spectroscopy, X-ray photoelectron spectroscopy, transmission electron spectroscopy, field emission scanning electron microscopy, and elemental mapping.

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“…Here, E VB represents the valence band (VB) edge potential, E CB denotes the conduction band (CB) edge potential, χ stands for the electronegativity of the semiconductor, Ee is the energy of free electrons on the hydrogen scale (4.5 eV), and Eg represents the band gap energy of the semiconductor [39].…”

Section: Possible Mechanism Of Methylene Blue Degradationmentioning

confidence: 99%

Growth of Ni loaded CdS in nanorods structure for photocatalytic and dye degradation applications under solar irradiation

Kumar,

Raj,

Kommu

et al. 2024

Nano Ex.

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Due to the exponential increase in global energy consumption and the degradation of environmental conditions caused by fossil fuels, it is critical to improve inexhaustible and sustainable resources.Generally solar energy is one of the clean and environment agreeable energy sources. By harvesting solar energy for photocatalysis and considering it as a promising solution for various energy generation applications such as hydrogen production. Herein we are using Cadmium Sulphide and Nickel-doped Cadmium Sulphide in 0.5, 1 and 5 weight percent which act as photocatalyst for water splitting which will eventually produce an enormousamount of Hydrogen (H2). Cadmium sulphidewas prepared through the chemical precipitation method and Ni-CdS by hydrothermal technique. The purity and phase formation was examined by the X-Ray Diffraction (XRD) and validated via Rietveld refinement by using Full Prof software. The surface morphology and the structure of as-synthesized material were evaluated by Field Emission Scanning Electron Microscopy (FESEM) and Transmission Electron Microscope (TEM) spectroscopic techniques. In accordance with results the Ni-CdS nanocomposite having 1.0 wt% of Ni exhibits the highest H2 evolution rate of 9 mmolg-1 in 5 hrs with strong photo-stability, which is about 50 times higher than that of CdS. The material was tested to degrade organic dye for its photocatalytic operations. The newly prepared composite materials (CdS-Ni-NiO) were used for the photocatalytic degradation of the methylene blue (MB) dye. Ni(1.0 wt%)-CdSshows an optimaldegradation percentage of 95.436 in the presence of artificial solar light in 90 minutes. Crystal growth mechanism shows the spherical structure of CdS agglomerate to form nanorods structure when doped with Ni metal which also verified by the TEM images of CdS and Ni doped CdS. The results pave the way for designing multi-component CdS-Ni nano-composites for highly efficient H2 evolution and other environmental applications.

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Decomposition of formic acid via carboxyl mechanism on the graphene nanosheet decorated by Cr, Mn, Fe, Co, Ni, Pd, Ag, and Cd metals: A DFT study

Cited by 7 publications

References 60 publications

Supported Ni Single-Atom Catalysts: Synthesis, Structure, and Applications in Thermocatalytic Reactions

Supported Ni Single-Atom Catalysts: Synthesis, Structure, and Applications in Thermocatalytic Reactions

Hydrogenation of Ethyl Levulinate to Gamma-Valerolactone with Formic Acid and a Palladium–Manganese Catalyst Immobilized on Dendritic Fibrous Nanosilica (DFNS)

Growth of Ni loaded CdS in nanorods structure for photocatalytic and dye degradation applications under solar irradiation

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