Полуметаллический дихалькогенид, легированный переходным металлом для селективной адсорбции газа
https://doi.org/10.17586/2220-8054-2025-16-4-450-459
Аннотация
В этой работе изучается полуметаллическое преобразование структуры дихалькогенида MoSeS при легировании переходным металлом. Кроме того, исследуется влияние легирования на его адсорбционную способность для газов CO, CO2, NO и NO2, H2, H2O, H2S и NH3. Эти газы рассматриваются из-за их влияния на парниковый эффект, а также на изменение климата. Теория функционала плотности (DFT) и расчеты из первых принципов используются для оценки влияния легирования Fe структуры MoSeS на энергию адсорбции (E_a) и длину (d), заряд, перемещенный между молекулами газа и структурой (∆q), а также плотность состояний (DOS). Результаты показывают, что легирование Fe структуры MoSeS приводит к значительным корректировкам ширины запрещенной зоны, так что структура может быть преобразована из полупроводниковой в металлическую или полуметаллическую. Газы NO, NO2 и O2 демонстрируют благоприятную адсорбцию на легированной структуре с максимальной адсорбционной емкостью для NO. Кроме того, легированная структура демонстрирует селективную адсорбцию для газов с различными энергиями адсорбции. Легирование дихалькогенида MoSeS переходным металлом Fe является подходящим способом для регулировки его запрещенной зоны вместе с его селективностью для адсорбции газа.
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Рецензия
Для цитирования:
Айеш А.И. Полуметаллический дихалькогенид, легированный переходным металлом для селективной адсорбции газа. Наносистемы: физика, химия, математика. 2025;16(4):450-459. https://doi.org/10.17586/2220-8054-2025-16-4-450-459
For citation:
Ayesh A.I. Half-metallic dichalcogenide doped with a transition metal for selective gas adsorption. Nanosystems: Physics, Chemistry, Mathematics. 2025;16(4):450-459. https://doi.org/10.17586/2220-8054-2025-16-4-450-459
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