Simulation Studies of Ceria-based Oxides

COMPUTER SIMULATION STUDIES OF CERIA-BASED OXIDES 

Department of Chemistry, University of Surrey Guildford, Surrey GU2 7XH, UK. m.islam surrey.ac. uk 

GABRIELE BALDUCCI Dipartimento di Scienze Chimiche Universita di Trieste via L. Giorgieri, 1 34127 Trieste, Italy balducci univ. trieste.it 

The present account of the computational techniques will be brief since comprehensive reviews are given elsewhere.In general, three classes of techniques have been employed in the study of solid state ionic materials atomistic (static lattice), molecular dynamics (MD) and ab initio quantum mechanical methods. 

atomistic (static lattice) methods determine the lowest energy configuration of the crystal structure by employing efficient energy minimization procedures. The simulations rest upon the specification of an interatomic potential model which ex- 

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Computer Simulation Studies of Ceria-based Oxides 281... 

Computer simulation studies of ceria based oxides... 

Devianto et al. [21] investigated the poisoning effect of H2S on Ni-based anodes in MCFC at low H2S concentrations, simulating biogas impurity. A conventional Ni-Cr anode was coated with ceria using dip coating to form a rare earth metal oxide thin layer on the surface of the anode. Electrochemical studies of the Ni-based samples were performed in symmetric cells under anode atmosphere (H2, CO2, H2O, and N2 as balance) with 2, 6, 12, and 24 ppm of H2S by means of electrochemical impedance spectroscopy. 

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