First-principles-driven catalyst design protocol of 2D/2D heterostructures for electro- and photocatalytic nitrogen reduction reaction

Saelee, Tinnakorn; Chotsawat, Maneerat; Rittiruam, Meena; Suthirakun, Suwit; Praserthdam, Supareak; Ruankaew, Nirun; Khajondetchairit, Patcharaporn; Junkaew, Anchalee

doi:10.1039/d2cp05124a

Cited by 5 publications

(3 citation statements)

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“…At present, semiconductor materials are widely studied and have promising prospects in the research field of nitrogen reduction reaction (NRR) photocatalysts. − A good semiconductor NRR photocatalyst should meet at least two characteristics: (1) the moderate valence and conduction band positions. The conduction band potential of the photocatalyst should be sufficiently low and the valence band potential should be sufficiently high to ensure that photon-induced hole–electrons have enough energies to participate in the catalytic processes.…”

Section: Introductionmentioning

confidence: 99%

A First-Principles and Machine Learning Study on Design of Graphitic Carbon Nitride-Based Single-Atom Photocatalysts

Chen,

Yang,

Chen

2024

ACS Appl. Nano Mater.

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Photocatalytic nitrogen fixation offers an efficient, environmentally friendly, and energy-saving approach for ammonia synthesis. In this study, semiconductor materials, particularly graphitic carbon nitride (g-C 3 N 4 ) combined with single metal atoms, were theoretically investigated to identify promising candidates as nitrogen fixation photocatalysts. Initially, six different single 3d transition-metal atoms, i.e., V, Mn, Fe, Co, Ni, and Cu, were loaded onto g-C 3 N 4 , and the optimal single-atom catalyst, Fe@g-C 3 N 4 , was selected through reaction energy calculations. This catalyst demonstrated excellent performance in terms of the electronic structure and light absorption properties. Furthermore, machine learning methods were applied to a limited sample set to predict a catalyst with a superior performance beyond the computational samples. Utilizing a backward elimination method and sure independence screening and sparsifying operator (SISSO) training, the key descriptors correlated with the target properties of the catalysts were identified. The SISSO descriptors, consisting of structural and electronic characteristic parameters, are interpretable and provide meaningful insights. Importantly, a catalyst, Ru@g-C 3 N 4 , with outstanding performance was predicted and verified by density functional theory calculations. This catalyst design strategy demonstrates promising results with limited computational data, highlighting the potential of combining theoretical simulations with machine learning methods for catalyst design.

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Section: Introductionmentioning

confidence: 99%

A First-Principles and Machine Learning Study on Design of Graphitic Carbon Nitride-Based Single-Atom Photocatalysts

Chen,

Yang,

Chen

2024

ACS Appl. Nano Mater.

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“…They can significantly improve the efficiency of batteries and supercapacitors due to their large surface area and excellent electrical characteristics. The study of 2D materials offers a vast field of applications, taking advantage of their dimensional particularity and capacity to stack and form various heterostructures [23,24,25]. The 2D nature (i.e., band gaps 𝐸 𝑔 ) also makes them sensitive to external factors which require additional precautions.…”

Section: Introductionmentioning

confidence: 99%

First-principles study of electronic band structures in three magnetic orders and optical properties of YOX (F, Cl, Br) two-dimensional system employing density functional theory

Barhoumi

2024

Preprint

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The study of 2D materials is an active field. Here we investigate the electronic band structures of 2D YOX (F, Cl, Br) in three magnetic orders, including ferromagnetic and antiferromagnetic. Their optical properties are calculated employing first-principles calculations. The cohesive energies of 2D YOX obtained are comparable to those of two-dimensional graphene. Our two-dimensional single-layer structures demonstrate no unstable phonon modes, indicating they are dynamically stable. Our HSE calculations show that these materials are wide-band-gap semiconductors. The charge and spin densities are localized on the Y atoms. The spin-up and spin-down contributions are symmetrical in NM, FM, and AFM magnetic orders, and there are forbidden states between valence and conduction bands. This shows that YOX exhibits a non-magnetic behaviour. The Eg energies obtained with the magnetic order FM and AFM on all atoms are similar to those obtained in the case of the magnetic order FM and AFM only on the Y atoms. Besides, these systems become transparent when the incident light’s frequency exceeds the plasma frequency (30.00 eV), and a strong absorption appears in their spectrum. Our findings demonstrate that the tunable bandgaps and atomic-level thickness of the two-dimensional compound materials make them attractive candidates for numerous applications, such as electronics, optoelectronics, sensors, and flexible devices.

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“…Semiconductor photocatalysts have become star materials in the photocatalytic field due to their advantages such as mild reaction conditions, no secondary pollution, simple operation process and low cost. 1 In 1972, Fujishima et al 2 discovered the photolysis of water by TiO 2 under sunlight irradiation, and then photocatalytic technology was rapidly developed. Nowadays, TiO 2 , 3,4 ZnO, 5,6 and SnO 2 , 7,8 etc., are the more mature semiconductor photocatalysts, but they all have wider band gaps and only respond to ultraviolet light, which limits their practical application.…”

Section: Introductionmentioning

confidence: 99%

Construction of a Z-scheme heterojunction bifunctional photocatalyst with Ag-modified AgBr embedded in β-Bi₂O₃ flowers

Guan

Wang

Zhu

et al. 2023

Phys. Chem. Chem. Phys.

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First-principles-driven catalyst design protocol of 2D/2D heterostructures for electro- and photocatalytic nitrogen reduction reaction

Abstract: The first-principles approach is a useful tool for developing 2D/2D heterojunction catalysts for electro- and photo-catalytic nitrogen reduction reactions.

Cited by 5 publications

References 172 publications

A First-Principles and Machine Learning Study on Design of Graphitic Carbon Nitride-Based Single-Atom Photocatalysts

A First-Principles and Machine Learning Study on Design of Graphitic Carbon Nitride-Based Single-Atom Photocatalysts

First-principles study of electronic band structures in three magnetic orders and optical properties of YOX (F, Cl, Br) two-dimensional system employing density functional theory

Construction of a Z-scheme heterojunction bifunctional photocatalyst with Ag-modified AgBr embedded in β-Bi₂O₃ flowers

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First-principles-driven catalyst design protocol of 2D/2D heterostructures for electro- and photocatalytic nitrogen reduction reaction

Abstract: The first-principles approach is a useful tool for developing 2D/2D heterojunction catalysts for electro- and photo-catalytic nitrogen reduction reactions.

Cited by 5 publications

References 172 publications

A First-Principles and Machine Learning Study on Design of Graphitic Carbon Nitride-Based Single-Atom Photocatalysts

A First-Principles and Machine Learning Study on Design of Graphitic Carbon Nitride-Based Single-Atom Photocatalysts

First-principles study of electronic band structures in three magnetic orders and optical properties of YOX (F, Cl, Br) two-dimensional system employing density functional theory

Construction of a Z-scheme heterojunction bifunctional photocatalyst with Ag-modified AgBr embedded in β-Bi2O3 flowers

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Construction of a Z-scheme heterojunction bifunctional photocatalyst with Ag-modified AgBr embedded in β-Bi₂O₃ flowers