Structural and electronic properties of cobalt carbide Co 2C and its surface stability: Density functional theory study

Surface Science

Volumn 606, Issue 5-6, 2012, Pages 598-604

  Zhao, Yong Hui ^a   Su, Hai Yan ^a   Sun, Keju ^a   Liu, Jinxun ^a   Li, Wei Xue ^a  

^a DALIAN INSTITUTE OF CHEMICAL PHYSICS   (China)

Author keywords

Cobalt carbide; Density functional theory; Stability; Surface structure

Indexed keywords

CHARGE-DENSITY ANALYSIS; COBALT CARBIDES; DENSITY FUNCTIONAL THEORY CALCULATIONS; DENSITY FUNCTIONALS; DENSITY OF STATE; ENERGY GAIN; FORMATION ENERGIES; GRAPHITE CARBON; IONIC PROPERTIES; LOW INDEX; STOICHIOMETRIC SURFACES; SURFACE AREA; SURFACE ATOMS; SURFACE DIPOLE; SURFACE STABILITY; SYN-GAS;

CARBIDES; CARBON DIOXIDE; COBALT; CONVERGENCE OF NUMERICAL METHODS; ELECTRONIC PROPERTIES; FISCHER-TROPSCH SYNTHESIS; PARAMAGNETISM; STABILITY; SURFACE CHEMISTRY; SURFACE STRUCTURE; SYNTHESIS GAS;

DENSITY FUNCTIONAL THEORY;

EID: 84856431023     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2011.11.025     Document Type: Article

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