Computational study on oxynitride perovskites for CO2 photoreduction

Hafez, Ahmed M.; Zedan, Abdallah F.; AlQaradawi, Siham Y.; Salem, N. M.; Allam, Nageh K.

doi:10.1016/j.enconman.2016.05.069

Cited by 33 publications

(26 citation statements)

References 53 publications

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“…Therefore, there is a great need to develop non-expensive, active, and durable catalysts for catalytic CO oxidation at low temperatures. TiO 2 is an important reducible oxide material that is widely used as a catalyst-support in various heterogeneous catalytic reactions [5][6][7][8]. Of particular interest, supported Cu nanoparticles have attracted considerable attention for many catalytic oxidation reactions including CO oxidation owing to their low cost and significant catalytic activity [9][10][11][12][13][14][15].…”

Section: Introductionmentioning

confidence: 99%

A Study of Low-Temperature CO Oxidation over Mesoporous CuO-TiO2 Nanotube Catalysts

2017

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Supported copper oxide nanoparticles have attracted considerable attention as active and non-precious catalysts for many catalytic oxidation reactions. Herein, mesoporous xCuO-TiO 2 nanotube catalysts were fabricated, and their activity and kinetics toward CO oxidation were studied. The morphology and structure of the prepared catalysts were systematically studied using SEM, TEM, EDS, EDX, XRD, TGA, BET, XPS, H 2 -TPR, and Raman techniques. The BET surface area study revealed the effect of the large surface area of the mesoporous TiO 2 nanotubes on promoting the catalytic activity of prepared catalysts. The results also revealed the existence of strong metal-support interactions in the CuO-TiO 2 nanotube catalyst, as indicated by the up-shift of the E 2g vibrational mode of TiO 2 from 144 cm −1 to 145 cm −1 and the down-shift of the binding energy (BE) of Ti 2p 3/2 from 458.3 eV to 458.1 eV. The active phase of the catalyst consists of fine CuO nanoparticles dispersed on a mesoporous anatase TiO 2 nanotube support. The 50-CuO-TiO 2 nanotube catalyst demonstrated the highest catalytic activity with 100% CO conversion at T 100 = 155 • C and a reaction rate of 36 µmole s −1 g −1 . Furthermore, the catalyst demonstrated excellent long-term stability with complete CO conversion that was stable for 60 h under a continuous stream. The enhanced catalytic activity is attributed to the interplay at the interface between the active CuO phase and the TiO 2 nanotubes support.

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Section: Introductionmentioning

confidence: 99%

A Study of Low-Temperature CO Oxidation over Mesoporous CuO-TiO2 Nanotube Catalysts

2017

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“…The coefficient ( a ) represents a fraction of mixing the exact HF exchange.

E_{X}^{PBE}

and

E_{C}^{PBE}

are the PBE exchange and correlation energies, respectively, which correctly obtain the position of the unoccupied band energies and provide a reliable band edge . According to test calculations with a from 0.25 to 0.40, a = 0.30 provide the band energy gaps that agree with available experimental results.…”

Section: Computational Detailsmentioning

confidence: 67%

Ternary chalcogenides XGaS₂ (X = Ag or Cu) for photocatalytic hydrogen generation from water splitting under irradiation of visible light

Liu

Yang

Wang

et al. 2020

Int J of Quantum Chemistry

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Ternary chalcogenide silver gallium sulfide (AgGaS2), which has an orthorhombic structure, was already synthesized. However, the feasibility of using the crystal for hydrogen production through photocatalytic water splitting has not been explored. Here, we systematically investigated the structural, electronic, optical, and transport properties of XGaS2 (X = Ag or Cu) with orthorhombic structure by using the first principles calculations. The band alignments indicate that all calculated absolute potentials of the valence and conduction band edges met the requirement of photocatalytic water splitting reaction. The presence of 2.64 and 2.56 eV direct band energy gaps and obvious optical absorption within the visible light range imply that XGaS2 can correspond to solar light. Moreover, the large electron mobility and the obvious differences between electron mobility and hole mobility were identified in XGaS2 structures, which is beneficial to the photocatalytic performance of the water splitting reaction. The present findings can provide a helpful reference for developing novel photocatalytic materials with XGaS2 for hydrogen generation from water splitting under irradiation of visible light.

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“…Accordingly, a CO selectivity of approximately 70% was noted after the infusion of 0.5 wt% Ag. A computational analysis conducted by Hafez et al [229] supported the suitability of a series of oxynitride perovskites, such as LaTiO 2 N, TaO 2 N with Ba, Sr, or Ca, and NbO 2 N with Ba or Sr.…”

Section: Solar Fuelsmentioning

confidence: 98%

Perovskites in the Energy Grid and CO2 Conversion: Current Context and Future Directions

et al. 2020

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CO2 emissions from the consumption of fossil fuels are continuously increasing, thus impacting Earth’s climate. In this context, intensive research efforts are being dedicated to develop materials that can effectively reduce CO2 levels in the atmosphere and convert CO2 into value-added chemicals and fuels, thus contributing to sustainable energy and meeting the increase in energy demand. The development of clean energy by conversion technologies is of high priority to circumvent these challenges. Among the various methods that include photoelectrochemical, high-temperature conversion, electrocatalytic, biocatalytic, and organocatalytic reactions, photocatalytic CO2 reduction has received great attention because of its potential to efficiently reduce the level of CO2 in the atmosphere by converting it into fuels and value-added chemicals. Among the reported CO2 conversion catalysts, perovskite oxides catalyze redox reactions and exhibit high catalytic activity, stability, long charge diffusion lengths, compositional flexibility, and tunable band gap and band edge. This review focuses on recent advances and future prospects in the design and performance of perovskites for CO2 conversion, particularly emphasizing on the structure of the catalysts, defect engineering and interface tuning at the nanoscale, and conversion technologies and rational approaches for enhancing CO2 transformation to value-added chemicals and chemical feedstocks.

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Computational study on oxynitride perovskites for CO2 photoreduction

Cited by 33 publications

References 53 publications

A Study of Low-Temperature CO Oxidation over Mesoporous CuO-TiO2 Nanotube Catalysts

A Study of Low-Temperature CO Oxidation over Mesoporous CuO-TiO2 Nanotube Catalysts

Ternary chalcogenides XGaS₂ (X = Ag or Cu) for photocatalytic hydrogen generation from water splitting under irradiation of visible light

Perovskites in the Energy Grid and CO2 Conversion: Current Context and Future Directions

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Computational study on oxynitride perovskites for CO2 photoreduction

Cited by 33 publications

References 53 publications

A Study of Low-Temperature CO Oxidation over Mesoporous CuO-TiO2 Nanotube Catalysts

A Study of Low-Temperature CO Oxidation over Mesoporous CuO-TiO2 Nanotube Catalysts

Ternary chalcogenides XGaS2 (X = Ag or Cu) for photocatalytic hydrogen generation from water splitting under irradiation of visible light

Perovskites in the Energy Grid and CO2 Conversion: Current Context and Future Directions

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Ternary chalcogenides XGaS₂ (X = Ag or Cu) for photocatalytic hydrogen generation from water splitting under irradiation of visible light