A Computational Study of H2 Dissociation on Silver Surfaces: The Effect of Oxygen in the Added Row Structure of Ag(110) | Sciact - CRIS-система Института катализа

A Computational Study of H2 Dissociation on Silver Surfaces: The Effect of Oxygen in the Added Row Structure of Ag(110) Научная публикация

Журнал

PCCP: Physical Chemistry Chemical Physics
ISSN: 1463-9076 , E-ISSN: 1463-9084

Вых. Данные

Год: 2007, Том: 9, Номер: 10, Страницы: 1247-1254 Страниц : 8 DOI: 10.1039/b616675j

Ключевые слова

GENERALIZED GRADIENT APPROXIMATION; TOTAL-ENERGY CALCULATIONS; ETHYLENE OXIDATION; HYDROGEN; ADSORPTION; CO; RECONSTRUCTION; CHEMISORPTION; METALS

Авторы

Mohammad Amjad B. ¹ , Lim Kok Hwa ^1,2 , Yudanov Ilya V. ^1,3 , Neyman Konstantin M. ⁴ , Rösch Notker ¹

Организации

1	Department Chemie, Theoretische Chemie, Technische Universitat Munchen, 85747 Garching, Germany
2	School of Chemical and Biomedical Engineering, Nanyang Technological University, Singapore 637459
3	Boreskov Institute of Catalysis, Russian Academy of Sciences, 630090 Novosibirsk, Russia
4	Institucio´ Catalana de Recerca i Estudis Avanc¸ ats (ICREA), 08010 Barcelona and Departament de Quı´mica Fı´sica i Centre especial de Recerca en Quı´mica Teo´rica, Universitat de Barcelona i Parc Cientı´fic de Barcelona, 08028 Barcelona, Spain

Информация о финансировании (3)

1	Government of Catalonia	2005SGR00697
2	Ministry of Economic Affairs and Digital Transformation	CTQ2005-08459-CO2-01
3	Ministry of Economic Affairs and Digital Transformation	UNBA05-33-001

We studied computationally the activation of H2 on clean planar (111), (110) and stepped (221) as well as oxygen pre-covered silver surfaces using a density functional slab model approach. In line with previous data we determined clean silver to be inert towards H2 dissociation, both thermodynamically and kinetically. The reaction is endothermic by ∼40 kJ mol−1 and exhibits high activation energies of ∼125 kJ mol−1. However, oxygen on the surface, modeled by the reconstructed surface p(2 × 1)O/Ag(110) that exhibits –O–Ag–O– added rows, renders H2 dissociation clearly exothermic and kinetically feasible. The reaction was calculated to proceed in two steps: first the H–H bond is broken at an Ag–O pair with an activation barrier Ea ∼70 kJ mol−1, then the H atom bound at an Ag center migrates to a neighboring O center with Ea ∼12 kJ mol−1.

Mohammad A.B. , Lim K.H. , Yudanov I.V. , Neyman K.M. , Rösch N.
A Computational Study of H2 Dissociation on Silver Surfaces: The Effect of Oxygen in the Added Row Structure of Ag(110)
PCCP: Physical Chemistry Chemical Physics. 2007. V.9. N10. P.1247-1254. DOI: 10.1039/b616675j WOS Scopus РИНЦ CAPlusCA OpenAlex

Поступила в редакцию:	15 нояб. 2006 г.
Принята к публикации:	6 дек. 2006 г.
Опубликована online:	19 янв. 2007 г.

Web of science:	WOS:000244487900010
Scopus:	2-s2.0-33847415882
РИНЦ:	13561776
Chemical Abstracts:	2007:206276
Chemical Abstracts (print):	146:449123
OpenAlex:	W2020712256

БД	Цитирований
Web of science	40
Scopus	43
РИНЦ	40
OpenAlex	48