Мақаланы E-mail арқылы жіберу Quantum chemical study of H2 adsorption on Pd21 cluster
- Авторлар: Shamsiev R.S.1, Danilov F.O.1
-
Мекемелер:
- Institute of Fine Chemical Technologies, Moscow Technological University
- Шығарылым: Том 66, № 3 (2017)
- Беттер: 395-400
- Бөлім: Full Articles
- URL: https://journals.rcsi.science/1066-5285/article/view/240117
- DOI: https://doi.org/10.1007/s11172-017-1746-3
- ID: 240117
Дәйексөз келтіру
Ашық рұқсат
Рұқсат берілді
Тек жазылушылар үшін
Аннотация
Modeling of the interaction of an H2 molecule with the surface of the Pd21 cluster in different spin states was performed using the DFT/PBE scalar relativistic approximation. The spin multiplicity of the system significantly affects the mechanism of adsorption, its parameters, and migration of hydrogen atoms. The H atoms can migrate over the cluster surface with low barriers (1.6 kcal mol–1). The complex with C2v symmetry, wherein the H atoms occupy adjacent fcc sites, is the most energetically stable.
Авторлар туралы
R. Shamsiev
Institute of Fine Chemical Technologies, Moscow Technological University
Хат алмасуға жауапты Автор.
Email: Shamsiev.R@gmail.com
Ресей, 86 prosp. Vernadskogo, Moscow, 119571
F. Danilov
Institute of Fine Chemical Technologies, Moscow Technological University
Email: Shamsiev.R@gmail.com
Ресей, 86 prosp. Vernadskogo, Moscow, 119571
Қосымша файлдар
