• Issue
    Volume 124, Issue 8
    April 15, 2024


Free Access

Issue Information

  • First Published: 08 April 2024


DFT study of the half-metallic variant perovskites A2OsX6 (A = Rb/Cs; X = Cl/Br) for spintronic and thermoelectric applications

  • First Published: 09 April 2024
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The half-metallic A2OsX6 (A = Rb/Cs; X = Cl/Br) double perovskites, investigated via spin-polarized DFT calculations, display stable structures with negative formation energy and suitable band gaps. Featuring high thermoelectric coefficients and promising figures of merit, they hold potential for spintronics, thermoelectronics, and data storage applications.

A DFT calculation of electronic structures, magnetic, and thermoelectric properties of the new equiatomic quaternary Heusler alloy RuTiCrSi

  • First Published: 12 April 2024
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An ab initio computational study is engaged to investigate the physical properties of the new hypothetical equiatomic quaternary Heusler alloy RuTiCrSi. The half-metallic ferromagnetic behavior with the band gap in the spin-up are explored from different functional for exchange-correlation energies. A high Curie temperature is obtained using the mean-field approximation. A high thermoelectric efficiency is expected at room temperature from transport calculations.

Theoretical designs of ORR/OER single-atom catalysts TM@Ti2CT2 (T = O, S, Cl)

  • First Published: 11 April 2024
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36 transition metal (TM) single-atom catalysts are designed based on MXenes Ti2CT2 with different surface terminal atoms (T = O, S, Cl), and their ORR/OER catalytic activity and stability are evaluated by the density functional theory. Ni@Ti2CO2, Pd@Ti2CS2, and Co@Ti2CCl2 are found to exhibit good catalytic activity.

The g-ZnO/Hf2CO2 vdW heterostructure: A novel two-dimensional material for sunlight-driven photocatalytic water splitting

  • First Published: 11 April 2024
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As shown in following figure (A), photo-induced carriers in g-ZnO/Hf2CO2 vdW heterostructure can be effective separated into different spaces during the photocatalytic reaction. The water oxidation reaction (OER) occurs in g-ZnO layer, and the collected photo-induced holes here could drive the generation of oxygen by the reaction of 2H2O + 4 h+➔O2 + 4H+. The water reduction reaction (HER) occurs in Hf2CO2 layer, the collected photogenerated electrons here could drive the generation of hydrogen by the reaction of 4H++4e➔2H2. To evaluate the OER performance of g-ZnO/Hf2CO2 vdW heterostructure, the change of Gibbs free energies of the intermediates on heterostructure at pH = 0, 7, and 14 at different potentials during OER are calculated, and step diagram of OER at different potentials are presented in following figure (B)–(D). (A) Sketch of photocatalytic water splitting on the AA-HS surfaces; the change of Gibbs free energies of the intermediates of heterostructure at (B) pH = 0; (C) pH = 7; (D) pH = 14 with different electrode potentials during OER.