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Surface stabilities of 3C–SiC and H 2 O adsorption on the (110) surface
Author(s) -
Peng Sai,
Jiang Yong,
Xu Canhui,
Hu Shuanglin,
Wang Yinglou
Publication year - 2019
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/jace.16483
Subject(s) - adsorption , dissociation (chemistry) , stoichiometry , molecule , hydrogen , chemistry , materials science , crystallography , organic chemistry
First‐principles calculations and thermodynamics analyses were combined to study the surface stabilities of 3C–SiC and H 2 O adsorption on the (110) surface. The stoichiometric (110) surface was predicted to be generally the most stable. Only at the extremely C‐poor condition, the nonstoichiometric Si‐terminated (100) could become more energetically favored. The adsorption and dissociation of single H 2 O molecule on the 3C–SiC (110) were then comparatively investigated. Calculations show that H 2 O molecules prefer to partially dissociate into one hydroxyl OH and one H adsorbed at the top‐most Si and C sites, respectively, leading to the formation of a hydrogen network on the surface. The calculated equilibrium adsorption diagram further suggested that the 3C–SiC (110) surface can be only either completely clean or fully covered by the partially dissociated species of H 2 O, for a wide range of temperature and the partial potential of H 2 O.