The Thermal Stability of Janus Monolayers SnXY (X, Y = O, S, Se): Ab-Initio Molecular Dynamics and Beyond

Luo, Yufeng; Han, Shihao; Hu, Rui; Yuan, Hongmei; Jiao, Wenyan; Liu, Huijun

doi:10.3390/nano12010101

Cited by 7 publications

(5 citation statements)

References 54 publications

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“…The nanoparticles hinder molecular movement, which also explains the lower impact strength (Figure 1a) and elongation at break values of the PA6NPCC formulations (Figure 3a). By incorporating biochar particles in PA6, Zhu et al 37 had similar results and attributed them to the filler's properties, the constraint of polymer deformation, and the excellent compatibility between polymer and rigid filler.…”

Section: Resultsmentioning

confidence: 86%

Effect of injection molding conditions on the properties of polyamide 6/calcium carbonate nanocomposite

A. Augusto,

J. Carastan,

N. B. Santos

et al. 2023

J of Applied Polymer Sci

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The application range of polyamide 6 in lightweight part applications can be significantly increased by using appropriate processing parameters and by incorporating additives. Therefore, specimens were manufactured at varying mold temperatures and injection velocities to study the effect of injection molding parameters on the properties of polyamide 6 and its nanocomposite with nano‐calcium carbonate. Mechanical properties, degree of crystallinity, density, heat deflection temperature, and melt flow index were measured to assess the effect of injection molding conditions on material properties. Mold temperature was the process factor that most affected polyamide 6 and polyamide 6/nano‐calcium carbonate properties. Increasing this parameter increased density, impact strength, flexural strength, flexural modulus, and heat deflection temperature. The nanocomposite's degree of crystallinity, tensile modulus, and melt flow index also increased. High injection velocity reduced only the impact strength of the nanocomposite. The findings indicate that by modifying injection parameters, it is possible to improve mechanical properties and processing efficiency of polyamide 6 and its nanocomposites, bringing them closer to their maximum potential. Incorporating the nanofiller increased almost all properties except for impact strength and elongation at break. Nano‐calcium carbonate provided considerable advantages to polyamide 6 mechanical performance and processability while increasing sample weight by only 1.5%.

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Section: Resultsmentioning

confidence: 86%

Effect of injection molding conditions on the properties of polyamide 6/calcium carbonate nanocomposite

A. Augusto,

J. Carastan,

N. B. Santos

et al. 2023

J of Applied Polymer Sci

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“…AIMD simulations, which are often employed to assess the thermal stability of single-atom catalysts, 43−50 were performed to identify unstable transition metal doped TiO 2 surfaces using the VASP package. 51 The simulations were conducted in a canonical (NVT) ensemble at 848.15 K, employing a Nose− Hoover thermostat. The NVT ensemble provides a statistical description of a system where the number of particles, the volume of the system, and the temperature are all conserved, which is commonly used in molecular dynamics simulations to understand the behavior of systems under specific conditions.…”

Section: Computational Detailsmentioning

confidence: 99%

“…AIMD simulations, which are often employed to assess the thermal stability of single-atom catalysts, − were performed to identify unstable transition metal doped TiO 2 surfaces using the VASP package . The simulations were conducted in a canonical (NVT) ensemble at 848.15 K, employing a Nosé–Hoover thermostat.…”

Section: Computational Detailsmentioning

confidence: 99%

Identifying the Active Phase on Atomically Dispersed Catalysts for Propane Dehydrogenation: Positively Charged vs Metallic Transition Metals

Hu,

Lei,

Sui

et al. 2024

ACS Catal.

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Atomically dispersed transition-metal catalysts have received increasing research interest in heterogeneous catalysis. However, the nature of the real active phase, specifically how the oxidation state of active species may affect the catalytic performance, remains elusive. In this work, ab initio molecular dynamics and large-scale molecular dynamics simulations based on neural network potentials have been employed to assess the structural stability of 52 single-and dual-atom catalysts with transition metals including Mn−Cu, Ru−Ag, and Os−Au embedded in the metal or oxygen vacancies on the defective TiO 2 surface. On the thermodynamically stable surfaces, microkinetic analysis combined with results from DFT calculations indicates the metal atoms stabilized in the Ti vacancies with a positive oxidation state generally promote propane dehydrogenation (PDH) with the assistance of adjacent O sites, whereas those in the O vacancies exhibiting metallic properties act as a sole active site for C−H bond activation. The scaling relations established show that the adsorption energies of H and H&H can be used as two simple but effective PDH activity descriptors across both positively charged and metallic metal-doped surfaces. The calculated TOF under the realistic experimental conditions reaches a maximum at a slightly negative oxidation state, implying the Pt and Ir in the metallic state would dominate the kinetics of PDH. Moreover, a high selectivity toward propylene may be attained because the scaling relation between the activation energies for the C−H bond breaking in propane and propylene is broken in the absence of multiple metallic metal−metal sites on the atomically dispersed catalysts. An understanding of this structure−activity relationship is of vital importance for the rational design and optimization of heterogeneous catalysts for light alkane dehydrogenation.

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“…J-SnSSe is predicted as a good candidate for solar cell design [20]. J-SnSSe monolayers [17,18] have also expanded their applications in the thermoelectric and piezoelectric perspectives [19,21,22]. The electronic and optical properties of J-SnSSe monolayers are well examined by the electric field and strain applications [17].…”

Section: Introductionmentioning

confidence: 99%

Rashba spin-splitting in Janus SnXY/WXY (X, Y = S, Se, Te; X ≠ Y) heterostructures

Bhat

2023

J. Phys.: Condens. Matter

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Janus transition metal dichalcogenide monolayers have shown a lack of mirror symmetry perpendicular to the 2D plane. The breaking of out-of-plane symmetry, along with the spin-orbit coupling, induces Rashba spin-splitting in these materials. In this work, Rashba spin splitting in Janus tin dichalcogenide monolayers are studied. In addition, the heterostructures of Janus SnXY and WXY (X, Y = S, Se, Te; X 6 = Y) monolayers are discussed. A Rashba spin-splitting energy of about 43 meV, more significant than the room temperature energy, is observed in the Janus SnSSe/WSSe heterostructure. The consequences of vertical strain on the semiconducting heterostructure are examined. Compressive vertical strain enhances the Rashba splitting, and tensile strain reduces the spin-splitting. For the compressive strain of 10.4%, Janus SnSSe/WSSe heterostructure remains semiconductor with only Rashba bands surrounding near the Fermi level. Enhanced Rashba parameter of about 0.96 eVÅ and splitting energy of about 72 meV are observed. These findings confirm that Janus SnSSe/WSSe heterostructure is a productive Rashba material for spintronic device applications.

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The Thermal Stability of Janus Monolayers SnXY (X, Y = O, S, Se): Ab-Initio Molecular Dynamics and Beyond

Cited by 7 publications

References 54 publications

Effect of injection molding conditions on the properties of polyamide 6/calcium carbonate nanocomposite

Effect of injection molding conditions on the properties of polyamide 6/calcium carbonate nanocomposite

Identifying the Active Phase on Atomically Dispersed Catalysts for Propane Dehydrogenation: Positively Charged vs Metallic Transition Metals

Rashba spin-splitting in Janus SnXY/WXY (X, Y = S, Se, Te; X ≠ Y) heterostructures

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