Back Cover: Defective α‐Fe 2 O 3 (0001): An ab Initio Study (ChemPhysChem 14/2014) | Zendy

Nguyen ManhThuong | Zendy; Seriani Nicola | Zendy; Gebauer Ralph | Zendy

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Back Cover: Defective α‐Fe 2 O 3 (0001): An ab Initio Study (ChemPhysChem 14/2014)

Author(s) -

Nguyen ManhThuong,

Seriani Nicola,

Gebauer Ralph

Publication year - 2014

Publication title -

chemphyschem

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.016

H-Index - 140

eISSN - 1439-7641

pISSN - 1439-4235

DOI - 10.1002/cphc.201490070

Subject(s) - ab initio , vacancy defect , cover (algebra) , hematite , crystallography , density functional theory , ab initio quantum chemistry methods , molecule , materials science , chemistry , computational chemistry , mineralogy , mechanical engineering , organic chemistry , engineering

The image shows a hematite(0001) surface decorated with O and Fe vacancies, an Fe adatom, and Al substituents, studied with density functional calculations as reported on p. 2930 by M.‐T. Nguyen et al. The Fe adatom and O vacancy act as reactive sites that can exothermically split an O molecule (indicated by the red spheres).

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