Design metal-free single-atom catalyst P@BN for CO oxidation: A DFT-D study

Ren, Lin-mao; Fu, Changhua; Tang, Yanan

doi:10.1016/j.jpcs.2022.110615

Cited by 6 publications

(2 citation statements)

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“…53,54 A very small energy barrier (activation energy) is needed for another CO molecule to eliminate the O* atom from the catalyst (Si@PathC) surface, and this shows the excellent catalytic activity of the studied catalyst (Si@PathC) for the CO oxidation process compared to previously reported catalysts. [55][56][57][58] The CO 2 molecule is physisorbed onto the Si@PathC with an adsorption energy of À0.36 eV in the FS-1 state, signifying that recycling of the catalyst is feasible at normal temperature.…”

Section: Catalyst Recoverymentioning

confidence: 99%

Exploring Si-centered phthalocyanine as a single atom catalyst for N₂O reduction: a DFT study

Khan,

Alsalhi,

Rahman

2024

Phys. Chem. Chem. Phys.

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Section: Catalyst Recoverymentioning

confidence: 99%

Exploring Si-centered phthalocyanine as a single atom catalyst for N₂O reduction: a DFT study

Khan,

Alsalhi,

Rahman

2024

Phys. Chem. Chem. Phys.

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“…The material showed enhanced H 2 and H 2 O 2 production rates and good stability, potentially due to the promotion of charge separation and inhibition of their recombination. Theoretical studies have also investigated the mechanical and electronic properties and thermodynamic stability of P-doped hBN layers, where P would replace either B or N atoms in the structure. − P incorporation would cause bond lengthening and structural distortion due to inclusion of their sp 3 bonds in the otherwise sp 2 bonding system of h-BN. Especially P B defects could affect the optical properties of BN and reduce the band gap promoting visible light harvesting.…”

Section: Introductionmentioning

confidence: 99%

Effects of Phosphorus Doping on Amorphous Boron Nitride’s Chemical, Sorptive, Optoelectronic, and Photocatalytic Properties

Itskou,

Kafizas,

Nevjestic

et al. 2024

J. Phys. Chem. C

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Amorphous porous boron nitride (BN) represents a versatile material platform with potential applications in adsorptive molecular separations and gas storage, as well as heterogeneous and photo-catalysis. Chemical doping can help tailor BN's sorptive, optoelectronic, and catalytic properties, eventually boosting its application performance. Phosphorus (P) represents an attractive dopant for amorphous BN as its electronic structure would allow the element to be incorporated into BN's structure, thereby impacting its adsorptive, optoelectronic, and catalytic activity properties, as a few studies suggest. Yet, a fundamental understanding is missing around the chemical environment(s) of P in Pdoped BN, the effect of P-doping on the material features, and how doping varies with the synthesis route. Such a knowledge gap impedes the rational design of P-doped porous BN. Herein, we detail a strategy for the successful doping of P in BN (P-BN) using two different sources: phosphoric acid and an ionic liquid. We characterized the samples using analytical and spectroscopic tools and tested them for CO 2 adsorption and photoreduction. Overall, we show that P forms P−N bonds in BN akin to those in phosphazene. P-doping introduces further chemical/structural defects in BN's structure, and hence more/more populated midgap states. The selection of P source affects the chemical, adsorptive, and optoelectronic properties, with phosphoric acid being the best option as it reacts more easily with the other precursors and does not contain C, hence leading to fewer reactions and C impurities. P-doping increases the ultramicropore volume and therefore CO 2 uptake. It significantly shifts the optical absorption of BN into the visible and increases the charge carrier lifetimes. However, to ensure that these charges remain reactive toward CO 2 photoreduction, additional materials modification strategies should be explored in future work. These strategies could include the use of surface cocatalysts that can decrease the kinetic barriers to driving this chemistry.

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Al‐Decorated C₂₀ Fullerene as a Promising Noble Metal‐Free Catalyst for CO Oxidation: A DFT Study

Ragab,

Hassan,

Khan

2024

ChemistrySelect

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To remove the toxic carbon monoxide (CO) gas from the environment, recently, researchers have taken great interest in single‐atom catalysts (SACs). In this study, we investigated various reaction pathways and barrier energies for the CO oxidation process onto Al‐decorated C20 fullerene (Al@C20) employing density functional theory (DFT). The outcomes validate that Al decoration on C20 is energetically stable while the corresponding electronic properties show that the Al atom acts as the reactive site for catalytic activity. The bond distances and larger negative adsorption energies (−0.65 and −2.53 eV) evince that CO and O2 species adsorbed strongly to the Al atom. For the oxidation of CO, two popular mechanisms are examined: Eley Rideal (ER) and Langmuir Hinshelwood (LH). The assessment of energy barriers discloses that the CO oxidation reaction progresses via the LH mechanism. Additionally, the CO + O* → CO2 reaction proceeds very quickly onto the Al@C20 catalyst, with a very small energy barrier (0.13 eV), indicating the excellent catalytic reactivity of the studied catalyst. These results propose that the designed catalyst can be valuable in the progress of novel noble metal‐free catalysts for harmful CO elimination from the environment.

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Design metal-free single-atom catalyst P@BN for CO oxidation: A DFT-D study

Cited by 6 publications

References 73 publications

Exploring Si-centered phthalocyanine as a single atom catalyst for N₂O reduction: a DFT study

Exploring Si-centered phthalocyanine as a single atom catalyst for N₂O reduction: a DFT study

Effects of Phosphorus Doping on Amorphous Boron Nitride’s Chemical, Sorptive, Optoelectronic, and Photocatalytic Properties

Al‐Decorated C₂₀ Fullerene as a Promising Noble Metal‐Free Catalyst for CO Oxidation: A DFT Study

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Design metal-free single-atom catalyst P@BN for CO oxidation: A DFT-D study

Cited by 6 publications

References 73 publications

Exploring Si-centered phthalocyanine as a single atom catalyst for N2O reduction: a DFT study

Exploring Si-centered phthalocyanine as a single atom catalyst for N2O reduction: a DFT study

Effects of Phosphorus Doping on Amorphous Boron Nitride’s Chemical, Sorptive, Optoelectronic, and Photocatalytic Properties

Al‐Decorated C20 Fullerene as a Promising Noble Metal‐Free Catalyst for CO Oxidation: A DFT Study

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Exploring Si-centered phthalocyanine as a single atom catalyst for N₂O reduction: a DFT study

Exploring Si-centered phthalocyanine as a single atom catalyst for N₂O reduction: a DFT study

Al‐Decorated C₂₀ Fullerene as a Promising Noble Metal‐Free Catalyst for CO Oxidation: A DFT Study