Beryllium-doped biphenylene network: A first-principles study

Materials Today Communications, Год журнала: 2024, Номер 40, С. 109626 - 109626

Опубликована: Июнь 22, 2024

Язык: Английский

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ZnS and CdS counterparts of biphenylene lattice: A density functional theory prediction

Computational and Theoretical Chemistry, Год журнала: 2024, Номер 1235, С. 114580 - 114580

Опубликована: Март 29, 2024

Язык: Английский

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Cyclo[16]carbon through the lens of density functional theory: Role of impurity decoration in hydrogen evolution reaction

International Journal of Hydrogen Energy, Год журнала: 2024, Номер 71, С. 400 - 410

Опубликована: Май 22, 2024

Язык: Английский

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Unveiling a New 2D Semiconductor: Biphenylene-Based InN

ACS Omega, Год журнала: 2024, Номер 9(26), С. 28879 - 28887

Опубликована: Июнь 24, 2024

The two-dimensional (2D) materials class earned a boost in 2021 with biphenylene synthesis, which is structurally formed by the fusion of four-, six-, and eight-membered carbon rings, usually named 4-6-8-biphenylene network (BPN). This research proposes detailed study electronic, structural, dynamic, mechanical properties to demonstrate potential novel biphenylene-like indium nitride (BPN-InN) via density functional theory molecular dynamics simulations. BPN-InN has direct band gap energy transition 2.02 eV, making it promising for optoelectronic applications. structure exhibits maximum minimum Young modulus 22.716 22.063 N/m, Poisson ratio 0.018 -0.008, Shear 11.448 10.860 respectively. To understand behavior when subjected deformations, biaxial uniaxial strains armchair zigzag directions from -8 8% were applied, achieving modulation 1.36 eV over tensile deformations. Our findings are expected motivate both theorists experimentalists obtain these new 2D inorganic that exhibit semiconductor properties.

Язык: Английский

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Carbon Dots in Catalysis: CO₂ Conversion, H₂ Evolution, and Organic Reactions

ACS symposium series, Год журнала: 2024, Номер unknown, С. 277 - 310

Опубликована: Апрель 17, 2024

Carbon dots (CDs), which are nanoscale carbon-based materials, have gained substantial attention because of their exceptional catalytic properties and environmental applications. This chapter explores the multifaceted role CDs in processes, focusing on significance addressing critical industrial challenges. The also discusses utilization as catalysts for carbon dioxide (CO2) conversion, a pressing issue context climate change sustainable energy production. In addition, it mechanisms by enhance CO2 reduction, offering insights into potential mitigating greenhouse gas emissions producing valuable chemicals fuels. Furthermore, how facilitate hydrogen (H2) evolution, key aspect clean generation. Their unique promoting water splitting other hydrogen-related reactions discussed, shedding light transition to hydrogen-based economy. Finally, this addresses application various organic reactions, highlighting efficiency chemical transformations, green synthesis, manufacturing processes.

Язык: Английский

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Role of intrinsic point defects on electrocatalytic activity of a metal-free two-dimensional Polyaramid for enhanced hydrogen evolution reaction

International Journal of Hydrogen Energy, Год журнала: 2024, Номер 85, С. 299 - 309

Опубликована: Авг. 24, 2024

Язык: Английский

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Unveiling Substitutional Doping Strategy of Non-Metals in 2D Holey Graphyne for Computational Design of Efficient catalyst for Hydrogen Evolution Reaction

Surfaces and Interfaces, Год журнала: 2024, Номер unknown, С. 105561 - 105561

Опубликована: Дек. 1, 2024

Язык: Английский

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