Structure, Stability, Properties, and Application of Atomically Thin Coinage Metal Flatland in Graphene Pore: A Density Functional Theory Calculation

Sangolkar, Akanksha Ashok; Pawar, Ravinder

doi:10.1002/pssb.202100489

Cited by 13 publications

(15 citation statements)

References 87 publications

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“…The wavering stability of 2D metals makes experiments challenging, whereby research relies heavily on computations. A reasonable description of metallic bonding requires electronic structure simulations, which has made the densityfunctional theory (DFT) [15,16] the workhorse method for modeling 2D metals [17][18][19][20][21][22][23][24][25][26][27][28][29][30][31]. Most DFT studies have chosen plane wave (PW) basis sets [32] and the nonempirical Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional [33].…”

Section: Introductionmentioning

confidence: 99%

Optimizing density-functional simulations for two-dimensional metals

Abidi

Koskinen

2022

Phys. Rev. Materials

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Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have nonlayered structures due to their nondirectional, metallic bonding. While experiments on 2D metals are still scarce and challenging, densityfunctional theory (DFT) provides an ideal approach to predict their basic properties and assist in their design. However, DFT methods have rarely been benchmarked against metallic bonding at low dimensions. Therefore, to identify optimal DFT attributes for a desired accuracy, we systematically benchmark exchange-correlation functionals from LDA to hybrids and basis sets from plane waves to local basis with different pseudopotentials. With 1D chain, 2D honeycomb, 2D square, 2D hexagonal, and 3D bulk metallic systems, we compare the DFT attributes using bond lengths, cohesive energies, elastic constants, densities of states, and computational costs. Although today most DFT studies on 2D metals use plane waves, our comparisons reveal that local basis with often-used Perdew-Burke-Ernzerhof exchange correlation is quite sufficient for most purposes, while plane waves and hybrid functionals bring limited improvement compared to the greatly increased computational cost. These results ease the demands for generating DFT data for better interaction with experiments and for datadriven discoveries of 2D metals incorporating machine learning algorithms.

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Section: Introductionmentioning

confidence: 99%

Optimizing density-functional simulations for two-dimensional metals

Abidi

Koskinen

2022

Phys. Rev. Materials

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“…2D metals are the emerging materials that have received paramount research interest in the recent few years. [2,[32][33][34][35][36][37][38][39][40] The novel methodology for fabrication of 2D metals was introduced by Rümmeli and coworkers after realization of 2D Fe patches inside the pore of graphene. [41] Thereafter, the stable 2D Mo patch was also obtained inside the MoSe 2 monolayer.…”

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 [50–59] . 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 co‐workers [60–78] . Thereafter, the other 2D metals films are obtained experimentally inside the graphene pore or without graphene support [60,79–84] .…”

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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Structure, Stability, Properties, and Application of Atomically Thin Coinage Metal Flatland in Graphene Pore: A Density Functional Theory Calculation

Cited by 13 publications

References 87 publications

Optimizing density-functional simulations for two-dimensional metals

Optimizing density-functional simulations for two-dimensional metals

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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