DFT Studies of Adsorbed N2O and NH3 on Pd(110) | Sciact - CRIS-система Института катализа

DFT Studies of Adsorbed N2O and NH3 on Pd(110) Тезисы доклада

Конференция

EuropaCat-XII: 12th European Congress on Catalysis “Catalysis: Balancing the use of fossil and renewable resources”
30 авг. - 4 сент. 2015 , Казань

Сборник

EuropaCat XII. Catalysis: Balancing the use of fossil and renewable resources. XII European Congress on Catalysis, Kazan (Russia), 30 August - 4 September, 2015 : Book of Abstracts
Сборник, BIC SB RAS. Novosibirsk.2015. 2184 c. ISBN 978-5-906376-10-7. РИНЦ

Вых. Данные

Год: 2015, Номер статьи : II-PP165, Страниц : 2

Ключевые слова

nitrous oxide, ammonia, density functional theory, Pd(110), adsorption, reduction

Авторы

Bryliakova A.A. ¹ , Tapilin V.M. ¹

Организации

1	Boreskov Institute of Catalysis, Russian Academy of Science, Novosibirsk, Russia

Structural, energetic and vibrational properties of N2O and NH3 molecules adsorbed on Pd(110)-1×2 surface has been studied by density functional theory. It was found that N2O binds weakly to the ridge of the Pd(110)-1×2 surface in two on-top an two bridge stable forms, NH3 adsorption occurs in two on-top forms: on the ridge and on the rows’ side surface of the Pd(110)-1×2. Calculated binding energies are 0.31, 0.25, 0.23 eV for N2O and 0.75, 0.70 eV for NH3 adsorption. Adsorbed species are bound with the surface by terminal nitrogen atom of N2O and nitrogen atom of NH3.The geometry of N2O and NH3 is almost unchanged on adsorption.

Bryliakova A.A. , Tapilin V.M.
DFT Studies of Adsorbed N2O and NH3 on Pd(110)
В сборнике EuropaCat XII. Catalysis: Balancing the use of fossil and renewable resources. XII European Congress on Catalysis, Kazan (Russia), 30 August - 4 September, 2015 : Book of Abstracts. – BIC SB RAS., 2015. – C.747-748. – ISBN 978-5-906376-10-7. РИНЦ

РИНЦ:

26458512

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