Molecular dynamics simulation and experimental verification for bonding formation of solid-state TiO2 nano-particles induced by high velocity collision

Yao, Hai-Long; Yang, Guan–Jun

doi:10.1016/j.ceramint.2018.11.162

Cited by 8 publications

(5 citation statements)

References 40 publications

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“…26,27 All DFT calculations were performed using the CASTEP code. 28,29 Using the PBE functional, the exchangecorrelation effects were described with the generalized gradient approximation (GGA). The electron wave functional was expanded by a plane-wave basis set with a cutoff energy of 400 eV.…”

Section: Methodsmentioning

confidence: 99%

“…The procedure has been discussed previously, and it is thus stated briefly. Pt(111) surfaces were modeled using a triple-layer p (4 × 4) slab comprising three metal layers with 16 atoms per layer, and each slab was separated by a vacuum of 17 Å to ensure that the interaction between neighboring cells was negligible, which is similar to our previously reported method. , All DFT calculations were performed using the CASTEP code. , Using the PBE functional, the exchange-correlation effects were described with the generalized gradient approximation (GGA). The electron wave functional was expanded by a plane-wave basis set with a cutoff energy of 400 eV.…”

Section: Experimental Sectionmentioning

confidence: 99%

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Bimetallic AuPt/TiO₂Catalysts for Direct Oxidation of Glucose and Gluconic Acid to Tartaric Acid in the Presence of Molecular O₂

et al. 2020

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Tartaric acid is an important industrial building block in the food and polymer industry. However, green manufacture of tartaric acid remains a grand challenge in this area. To date, chemical synthesis from nitric acid-facilitated glucose oxidation leads to only <10% yield with significant toxics as byproducts. We reported a one-pot aqueous-phase oxidation of glucose and gluconic acid using bimetallic AuPt/TiO2 catalysts in the presence of molecular O2, with ∼50% yield toward tartaric acid at 110 °C and 2 MPa. Structural characterization and density functional theory (DFT) calculation reveal that the lattice mismatch between fcc Pt and bcc Au induces the formation of twinned boundaries in nanoclusters and Jahn–Teller distortion in an electronic field. Such structural and electronic reconfiguration leads to enhanced σ-activation of the C–H bond competing with π–π electronic sharing of the CO bond on the catalyst surface. As a result, both C–H (oxidation) and C–C (decarboxylation) bond cleavage reactions synergistically occur on the surface of bimetallic AuPt/TiO2 catalysts. Therefore, glucose and gluconic acid can be efficiently transformed into tartaric acid in a base-free medium. Lattice distortion-enhanced reconfiguration of the electronic field in Pt-based bimetallic nanocatalysts can be utilized in many other energy and environmental fields for catalyzing synergistic oxidation reactions.

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Section: Methodsmentioning

confidence: 99%

Section: Experimental Sectionmentioning

confidence: 99%

Bimetallic AuPt/TiO₂Catalysts for Direct Oxidation of Glucose and Gluconic Acid to Tartaric Acid in the Presence of Molecular O₂

et al. 2020

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“…Ole Martin Løvvik et al [10] calculated the diffusivity of Zn in Zn 3.6 Sb 3 , Zn 3.8 Sb 3 and Zn 3.4 Sb 3 based on density functional theory, and confirmed that the rapid diffusion of Zn can lead to Zn precipitates and subsequently nanovoids. Hailong Yao et al [11] investigated the collision processes of solid-state nano-sized ceramic particles by MD simulation. The simulation results demonstrate that the bonding formation of nano-sized TiO 2 particles can be attributed to the atomic displacement and lattice distortion in the localized impact region of particle boundaries.…”

Section: Introductionmentioning

confidence: 99%

Study on Diffusion Kinetics and Law of Chromium on the Surface of Low-Carbon Steel

Zhang¹,

Zhang

Zhao³

et al. 2023

Coatings

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Cr/low-carbon steel surface composites were prepared by aqueous solution co-deposition and high-temperature solid-state diffusion technology, and the macro rule of the solid-state diffusion of chromium on the surface of low-carbon steel was analyzed. The molecular dynamics (MD) method was used to simulate and calculate the diffusion process of the Cr/Fe interface, and the macro and micro diffusion mechanisms were analyzed. The results show that the diffusion of the chromium in iron is the combined action of the temperature, crystal structure and lattice distortion, and the diffusion coefficients of chromium in α-Fe and γ-Fe have little difference. The vacancy diffusion mechanism of the first adjacent transition is the main diffusion mode. In practice, chromium atoms diffuse along the grain boundaries of the low-carbon steel matrix and provide pinning at the grain boundaries to prevent grain growth. The simulation law is in good agreement with the experimental law. The variation law of the average diffusion coefficient of chromium atoms with temperature is obtained. The diffusion rate of chromium in the bcc crystal structure is obviously higher than that in the fcc crystal structure. In the same crystal structure, the diffusion coefficient of chromium increases with the increase in temperature. However, in the lattice transition temperature region, the diffusion coefficient of chromium gradually decreases with the increase in temperature until the end of the transformation.

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“…Molecular dynamics (MD) simulations offer possibilities to understand the CGDS bonding mechanisms at an atomistic level under the conditions of some macro experimental parameters [14][15][16][17][18][19][20][21][22][23][24][25][26][27][28][29], which will verify these experimental parameters through pure theoretical methods, without any uncontrollable factor, and optimize or simplify the existing experiments. Higher incident velocities, larger particle sizes and higher temperatures could improve the overall bonding strength between the clusters and substrates, such as the elements Cu and Au [14,15], and Ni and Ti [16].…”

Section: Introductionmentioning

confidence: 99%

“…The higher bonding strength and compatibility of Pd and Cu were expressed by the larger interfacial bonding energy and interfacial shearing strength at the Pd-Cu composite metal membrane (CMM) interface [24]. The bonding formation mechanism for nanoscale ceramic particle (TiN or TiO 2 ) collision was largely determined by the relationship between the adhesion energy and the rebound energy, and the nanoscale ceramic particles could be bonded together, as the adhesion energy was higher than the rebound energy [25][26][27]. Recently, the metallurgical bonding mechanism of the nano-scale ceramic particle (TiO 2 ) was verified by the atomic displacement and lattice distortion, which was specifically due to the debonding of oxygen atoms from TiO 2 and bonding with Ti atoms in the substrate [28,29].…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation on the Deposition Characteristics between Pt Cluster and Ni Substrate in Cold Gas Dynamic Spraying

Zhang

Li²,

Shi³

2022

Coatings

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During the process of cold spraying, the motion behavior and the arrangement of clusters, before impacting the substrate, have great influences on the coating/substrate bonding strength and the coating morphologies. In this work, the scattering and self-rotating movement of a single cluster and the different spatial positions of two clusters were taken into account to analyze the deposition characteristics between Pt clusters and Ni substrate by using the molecular dynamics method. We found that an excessively high normal velocity results in the failure of mechanical interlocking. Meanwhile, the increasing tangential velocity mainly enhances the mechanical interlocking. Moreover, the mechanical interlocking and the metallurgic bonding always are enhanced by increasing the impact torque around x-axis, but the metallurgic bonding increases only if the impact torque around z-axis is beyond a certain value. The results further show that, for the two neighboring clusters arranged horizontally, the thermal-softening effect of the first cluster impacting onto the substrate contributes more to its own metallurgic bonding and the mechanical interlocking of the latter one. In addition, for the two vertical clusters colliding with each other during their flying course, the smaller velocity difference can largely enhance the metal interlocking and the metallurgic bonding by shortening the cooling and solidifying times.

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Molecular dynamics simulation and experimental verification for bonding formation of solid-state TiO2 nano-particles induced by high velocity collision

Cited by 8 publications

References 40 publications

Bimetallic AuPt/TiO₂Catalysts for Direct Oxidation of Glucose and Gluconic Acid to Tartaric Acid in the Presence of Molecular O₂

Bimetallic AuPt/TiO₂Catalysts for Direct Oxidation of Glucose and Gluconic Acid to Tartaric Acid in the Presence of Molecular O₂

Study on Diffusion Kinetics and Law of Chromium on the Surface of Low-Carbon Steel

Molecular Dynamics Simulation on the Deposition Characteristics between Pt Cluster and Ni Substrate in Cold Gas Dynamic Spraying

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Molecular dynamics simulation and experimental verification for bonding formation of solid-state TiO2 nano-particles induced by high velocity collision

Cited by 8 publications

References 40 publications

Bimetallic AuPt/TiO2Catalysts for Direct Oxidation of Glucose and Gluconic Acid to Tartaric Acid in the Presence of Molecular O2

Bimetallic AuPt/TiO2Catalysts for Direct Oxidation of Glucose and Gluconic Acid to Tartaric Acid in the Presence of Molecular O2

Study on Diffusion Kinetics and Law of Chromium on the Surface of Low-Carbon Steel

Molecular Dynamics Simulation on the Deposition Characteristics between Pt Cluster and Ni Substrate in Cold Gas Dynamic Spraying

Contact Info

Product

Resources

About

Bimetallic AuPt/TiO₂Catalysts for Direct Oxidation of Glucose and Gluconic Acid to Tartaric Acid in the Presence of Molecular O₂

Bimetallic AuPt/TiO₂Catalysts for Direct Oxidation of Glucose and Gluconic Acid to Tartaric Acid in the Presence of Molecular O₂