Adjusting the structural, electronic and optical properties of CdS by the introduction of Be: A DFT study

Sun, Cheng-Zheng; Zhang, Chengshu; Zhang, Bo

doi:10.1016/j.mtcomm.2022.103394

Cited by 4 publications

(4 citation statements)

References 54 publications

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“…During the process of optimization, the set η 1 -(C)-furfural and η 2 -(C, O)-furfural adsorption conformations transformed into tilted η 1 -(O)-furfural conformations; thus, only two stable configurations, vertical η 1 -(O)-furfural (A1) and tilted η 1 -(O)-furfural (A2), are shown in Figure . The most stable configuration is A1 with an adsorption energy of −41.55 kJ/mol, which belongs to chemisorption. , The carbonyl O atom is adsorbed on the Ni site, and the distance from the carbonyl O atom to the Ni site is 2.130 Å. For the A2 configuration, the distance between the carbonyl O atom and the Ni site is 2.196 Å with an adsorption energy of −10.20 kJ/mol, which belongs to tilted η 1 -(O)-furfural physisorption.…”

Section: Resultsmentioning

confidence: 99%

Mechanism Insights into the Decarbonylation of Furfural to Furan over Ni/MgO: A Molecular Simulation Study

Chen

Liu

et al. 2023

Energy Fuels

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A comprehensive understanding of the catalytic decarbonylation mechanism of furfural (FF) is prominently meaningful for developing effective catalysis techniques to produce furan. Herein, possible mechanisms for FF decarbonylation over single-site and multi-site Ni/MgO surfaces were investigated using periodic density functional theory calculations. The electronic structures evidence that Ni doping can modify the electronic density of MgO and thus form favorable electronic configurations for FF adsorption. The reaction paths indicate that the single-site and multi-site catalysts result in different decarbonylation mechanisms of FF, with the latter having better catalytic activity, because the multi-site Ni/MgO has high selectivity in the C−C bond-breaking-induced pathway. Furthermore, potential decarbonylation catalysts doped by diverse metals over the MgO surface were examined. It is proved that Ni/MgO has excellent decarbonylation performance among these transition or noble metal-doped catalysts, and it is even comparable to the Pt/MgO catalyst.

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Section: Resultsmentioning

confidence: 99%

Mechanism Insights into the Decarbonylation of Furfural to Furan over Ni/MgO: A Molecular Simulation Study

Chen

Liu

et al. 2023

Energy Fuels

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“…Based on previous work, density functional theory (DFT) has been proved to be an efficient method to calculate the structural and electronic properties of a particular material. − All calculations of the Li 2.24 SrTi 6– x Zr x O 14 based models considered in this work were performed using DFT on the basis of the projected augmented wave and the Vienna Ab-initio Simulation Package . The pseudopotentials of general gradient approximation (GGA) with the parameters of Perdew–Burke–Ernzerhof are used for exchange–correlation function in this work to describe the interaction between the electrons and atomic nucleus. ,, In the calculations, the cut-off energy was set as 500 eV, which is tested enough and shown to be accurate for the expansion of plane waves.…”

Section: Methodsmentioning

confidence: 99%

Zirconium(IV) Doping Enlarging Lithium-Ion Diffusion Channel of Lithium-Rich Li_2.24SrTi₆O₁₄Anode Material for High-Rate Lithium-Ion Batteries

Wang

Gao

Liu

et al. 2023

ACS Appl. Energy Mater.

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As a titanium-based anode material, Li 2 SrTi 6 O 14 (LSTO) has good rate performance and a lower potential (1.4 V vs Li + /Li) than Li 4 Ti 5 O 12 ; hence, LSTO is considered to be a promising anode for power type lithium-ion batteries (LIBs). However, the large particle size and low Li + diffusion coefficient of LSTO may deteriorate its high-rate charge−discharge performance. In this work, Li-rich Li 2.24 SrTi 6−x Zr x O 14 materials with different Zrdoping amounts (x = 0, 0.05, 0.1, 0.2) were synthesized by a solidstate method. X-ray diffraction (XRD), scanning electron microscopy (SEM), BET surface area measurement, a LAND battery testing system, and galvanostatic intermittent titration technique (GITT) were used to study the effect of Zr 4+ doping on the properties of Li 2.24 SrTi 6 O 14 . Zr 4+ doping can effectively inhibit the grain growth, improve the diffusion coefficient of Li + in the material, and enhance the high-rate charge−discharge performance. The optimum doping ratio of Li 2.24 SrTi 6−x Zr x O 14 is x = 0.1, in which case the capacity retention at 10C/1C can reach 82.9%. Excessive Zr 4+ doping is harmful to the capacity and rate performance of the anode. This work provides a feasible path for the improvement of the anode material of LIBs by the doping of transition metals.

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“…The clusters (for example, ZnS, CdS, CdSe, etc.) have a beneficial characteristic; they can alter their morphological, magnetic, and chemical properties in interaction with biomolecular systems [ 10 , 11 , 12 , 13 , 14 , 15 ]. Also, the clusters are reorganized by well-defined structures and specified by a precise quantum confinement's model [ 16 , 17 ].…”

Section: Introductionmentioning

confidence: 99%

Stability, spectroscopic, electrochemistry and QTAIM analysis of Cu-Znn−1On clusters for glucose sensing application: A study on theoretical and experimental insights

Gassoumi

Dlala²,

Echabaane³

et al. 2022

Heliyon

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Adjusting the structural, electronic and optical properties of CdS by the introduction of Be: A DFT study

Cited by 4 publications

References 54 publications

Mechanism Insights into the Decarbonylation of Furfural to Furan over Ni/MgO: A Molecular Simulation Study

Mechanism Insights into the Decarbonylation of Furfural to Furan over Ni/MgO: A Molecular Simulation Study

Zirconium(IV) Doping Enlarging Lithium-Ion Diffusion Channel of Lithium-Rich Li_2.24SrTi₆O₁₄Anode Material for High-Rate Lithium-Ion Batteries

Stability, spectroscopic, electrochemistry and QTAIM analysis of Cu-Znn−1On clusters for glucose sensing application: A study on theoretical and experimental insights

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Adjusting the structural, electronic and optical properties of CdS by the introduction of Be: A DFT study

Cited by 4 publications

References 54 publications

Mechanism Insights into the Decarbonylation of Furfural to Furan over Ni/MgO: A Molecular Simulation Study

Mechanism Insights into the Decarbonylation of Furfural to Furan over Ni/MgO: A Molecular Simulation Study

Zirconium(IV) Doping Enlarging Lithium-Ion Diffusion Channel of Lithium-Rich Li2.24SrTi6O14Anode Material for High-Rate Lithium-Ion Batteries

Stability, spectroscopic, electrochemistry and QTAIM analysis of Cu-Znn−1On clusters for glucose sensing application: A study on theoretical and experimental insights

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Zirconium(IV) Doping Enlarging Lithium-Ion Diffusion Channel of Lithium-Rich Li_2.24SrTi₆O₁₄Anode Material for High-Rate Lithium-Ion Batteries