Adsorption and energetics of H2O molecules and O atoms on the χ-Fe5C2 (111), (―411) and (001) surfaces from DFT
- Author
- RUI GAO1 2 3 ; CAO, Dong-Bo1 2 ; YONG YANG1 2 ; LI, Yong-Wang1 2 ; JIANGUO WANG1 ; HAIJUN JIAO1 4
[1] State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, China
[2] National Energy Center for Coal to Liquids, Synfuels CHINA Co., Ltd., Huairou District, Beijing 101400, China
[3] University of Chinese Academy of Sciences, Beijing 100049, China
[4] Leibniz-Institut für Katalyse eV. an der Universität Rostock, Albert-Einstein-Strasse 29a, Rostock 18059, Germany - Source
Applied catalysis. A, General (Print). 2014, Vol 475, pp 186-194, 9 p ; ref : 14 ref
- ISSN
- 0926-860X
- Scientific domain
- General chemistry, physical chemistry
- Publisher
- Elsevier, Kidlington
- Publication country
- United Kingdom
- Document type
- Article
- Language
- English
- Author keyword
- DFT H2O adsorption O adsorption Surface oxidation χ-Fe5C2
- Keyword (fr)
- Adsorption Catalyse hétérogène Fonctionnelle densité Oxydation
- Keyword (en)
- Adsorption Heterogeneous catalysis Density functional Oxidation
- Keyword (es)
- Adsorción Catálisis heterogénea Funciónal densidad Oxidación
- Classification
- Pascal
- 001 Exact sciences and technology / 001C Chemistry / 001C01 General and physical chemistry / 001C01A Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry / 001C01A03 Catalysis
- Pascal
- 001 Exact sciences and technology / 001C Chemistry / 001C01 General and physical chemistry / 001C01I Surface physical chemistry
- Discipline
- General chemistry and physical chemistry
- Origin
- Inist-CNRS
- Database
- PASCAL
- INIST identifier
- 28418011
Sauf mention contraire ci-dessus, le contenu de cette notice bibliographique peut être utilisé dans le cadre d’une licence CC BY 4.0 Inist-CNRS / Unless otherwise stated above, the content of this bibliographic record may be used under a CC BY 4.0 licence by Inist-CNRS / A menos que se haya señalado antes, el contenido de este registro bibliográfico puede ser utilizado al amparo de una licencia CC BY 4.0 Inist-CNRS
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DOI
10.1016/j.apcata.2014.01.032 
https://dx.doi.org/10.1016/j.apcata.2014.01.032
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