Density functional theory studies on h-BN–transition metal dichalcogenide heterostructures (TMDCs) and TMDC-h-BN-TMDC (sandwich heterostructures)

Carbon nano-materials have been widely used in many fields due to their electron transport, mechanics, and gas adsorption properties. This paper introduces the structure and properties of carbon nano-materials the preparation of carbon nano-materials by chemical vapor deposition method (CVD)—which is one of the most common preparation methods—and reaction simulation. A major factor affecting the material structure is its preparation link. Different preparation methods or different conditions will have a great impact on the structure and properties of the material (mechanical properties, electrical properties, magnetism, etc.). The main influencing factors (precursor, substrate, and catalyst) of carbon nano-materials prepared by CVD are summarized. Through simulation, the reaction can be optimized and the growth mode of substances can be controlled. Currently, numerical simulations of the CVD process can be utilized in two ways: changing the CVD reactor structure and observing CVD chemical reactions. Therefore, the development and research status of computational fluid dynamics (CFD) for CVD are summarized, as is the potential of combining experimental studies and numerical simulations to achieve and optimize controllable carbon nano-materials growth.

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Section: Figurementioning

confidence: 99%

Experimental and Simulation Research on the Preparation of Carbon Nano-Materials by Chemical Vapor Deposition

et al. 2021

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“…[21][22][23][24][25][26][27][28][29] Their properties can be modified by chemical doping, creating vacancy/defect, or by the formation of heterostructures with the other 2D materials. [5,30,31] There is still a lot of scope for the search of other novel 2D materials with enchanting properties for their applications like electronics, DOI: 10.1002/adts.202200057 optoelectronics, spintronics, thermoelectric, gas sensing, storage, catalysis, etc.…”

Section: Introductionmentioning

confidence: 99%

Density Functional Theory‐Based Calculations for 2D Hexagonal Lanthanide Metals

Sangolkar

Jha

Pawar

2022

Advcd Theory and Sims

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Scrutiny of the stability, properties, and applications of 2D metals belonging to s-, p-, and d-block series has acquired intense research interest in the past few years. The present report is solely focused to systematically explore the stability and properties of 2D hexagonal (HX) lanthanides employing density functional theory calculations. To probe the dynamical stability of these materials, the phonon dispersion calculation is performed. The mechanical stability is analyzed on the basis of the 2D bulk modulus and elastic constant values. Further, to unravel the electronic properties of the 2D metals, electronic band structure, electron localization function, and the work function values are estimated. Moreover, en route to explore their magnetic properties, spin polarized density of states calculation is carried out and the ground state magnetic behavior is studied by considering ferromagnetic and antiferromagnetic spin configurations. Result explicitly demonstrates that 11 lanthanide metals are dynamically stable as an atomically thin 2D HX films. All of them are conducting in nature exhibiting ferromagnetic behavior in their ground state. These results offer the fundamentals of stability and properties of 2D HX lanthanides which can lay the foundation for exploring their diverse future applications.

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“…The discovery of graphene has triggered keen interest among the researchers to explore the structure, stability, properties, and applications of various two-dimensional (2D) materials. [50][51][52][53][54][55][56][57][58][59] 2D metals are the emerging materials that have received wide-spread attention after the successful fabrication of 2D Fe patch inside the pore of graphene by Rümmeli and coworkers. [60][61][62][63][64][65][66][67][68][69][70][71][72][73][74][75][76][77][78] Thereafter, the other 2D metals films are obtained experimentally inside the graphene pore or without graphene support.…”

Section: Introductionmentioning

confidence: 99%

Enhanced Selectivity of the Propylene Epoxidation Reaction on a Cu Monolayer Surface via Eley‐Rideal Mechanism

Sangolkar

Pawar

2022

ChemPhysChem

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The aerobic oxidation of propylene to selectively achieve propylene oxide (PO) is a challenging reaction in catalysis. Therefore, an active catalyst which shows enhanced PO selectivity is extremely desired. In the present investigation, an attempt has been made to explore the catalytic activity of a mono‐atomically thin two‐dimensional (2D) hexagonal (HX) Cu layer for selective propylene epoxidation using molecular O2 with the aid of density functional theory calculations. The results reveal that the conversion of propylene to PO via Eley‐Rideal mechanism is an exoergic and barrierless reaction on the O2 pre‐adsorbed Cu monolayer. The Pauli energy component plays a decisive role for barrierless reaction whereas the electrostatic and orbital contribution governs the energetic stability of PO. Car‐Parrinello molecular dynamics (CPMD) simulation reinforces the outcomes of climbing image nudged elastic band (CI‐NEB) calculation. Further, the formation of oxametallacycle OMC‐2 (0.47 eV) is kinetically favourable over OMC‐1 (0.87 eV) and AHS (0.50 eV) on O pre‐adsorbed 2D HX Cu. Interestingly, the energy barrier for the conversion of OMC‐2 to PO (0.70 eV) is considerably low in comparison with the acetone formation (0.90 eV). Therefore, it is worth to mention that the 2D HX Cu surface provides a promising platform for selective propylene epoxidation.

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Density functional theory studies on h-BN–transition metal dichalcogenide heterostructures (TMDCs) and TMDC-h-BN-TMDC (sandwich heterostructures)

Cited by 19 publications

References 33 publications

Experimental and Simulation Research on the Preparation of Carbon Nano-Materials by Chemical Vapor Deposition

Experimental and Simulation Research on the Preparation of Carbon Nano-Materials by Chemical Vapor Deposition

Density Functional Theory‐Based Calculations for 2D Hexagonal Lanthanide Metals

Enhanced Selectivity of the Propylene Epoxidation Reaction on a Cu Monolayer Surface via Eley‐Rideal Mechanism

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