Theoretical studies on structure and dynamics of anatase TiO2 (101)/ H2SO4/H2O interface in the early stage of titania sulfation

Theoretical studies on structure and dynamics of anatase TiO2 (101)/ H2SO4/H2O interface in the early stage of titania sulfation

This work provides a molecular-level insight into the structural and dynamical processes of H2SO4/ H2O molecules on anatase TiO2 (101) surface using the self-consistent-charge density-functional tight-binding molecular dynamics (SCC-DFTB/MD) method. The structural simulation model has been carri...

Повний опис

Бібліографічні деталі
Автори: Afifah, Debi Nur, Lala Adetia Marlina, Lala Adetia, Hutama, Aulia Sukma, Wijaya, Karna
Формат: Other
Мова:English
Опубліковано: Structural Chemistry 2022
Предмети:
Physical Chemistry
Онлайн доступ:https://repository.ugm.ac.id/283939/1/Theoretical-studies-on-structure-and-dynamics-of-anatase-TiOsub2sub-101Hsub2subSOsub4subHsub2subO-interface-in-the-early-stage-of-titania-sulfationStructural-Chemistry.pdf

Інтернет

https://repository.ugm.ac.id/283939/1/Theoretical-studies-on-structure-and-dynamics-of-anatase-TiOsub2sub-101Hsub2subSOsub4subHsub2subO-interface-in-the-early-stage-of-titania-sulfationStructural-Chemistry.pdf

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