Surface morphology and interaction between water and MgO, CaO and SrO surfaces

Cationic doping of MgO surfaces to build corrosion protection in Mg alloys

“…This agrees well with other previous reports on MgO surfaces with water adsorption [13,26,29,32,35] where non-ideal surfaces and surfaces with steps show stronger interaction with water. The stronger adsorption on the edge site than on (1 0 0) plane can be understood by the less-coordinated atoms at the surface further stabilizing the chemisorptions of water molecule.…”

“…It is well established that the dissociation occurs actively on surface defects such as vacancy, steps, and corners. Theoretically water adsorption and dissociation behavior has been extensively investigated with atomistic-scale modeling of hydroxylated MgO surfaces [12,14,[25][26][27]29,32,35]. In particular, a comprehensive analysis on the water adsorption on various defect sites by Chizallet et al [32] showed that one can describe the Lewis acidity and basicity of the hydrated surface using thermodynamic modeling, while a combined experimental and theoretical work by Mejias [14] on the defected MgO surface dissolution indicates that the dissolution process on MgO surface is also strongly influenced by kinetics of water dissociation on defect sites.…”

Insights into the Geometry, Stability and Vibrational Properties of OH Groups on γ-Al2O3, TiO2-Anatase and MgO from DFT Calculations

“…The comparison is mainly focused on relative hydration energies. Abdel Halim and Shalabi [58] evidence the following sequence for interaction strength of water with the (110) and (210) planes of alkaline-earth oxides surfaces (all these oxides are isomorphic): MgO \ CaO \ SrO (D hyd U = -115, -142 and -161 kJ Á mol -1 , respectively on (210) planes for instance), which follows the order of ionicities given by Eq. 1 (0.68, 0.77 and 0.79 for MgO, CaO and SrO, respectively).…”

CO adsorption on Ni, Pd, Cu and Ag deposited on MgO, CaO, SrO and BaO: Density functional calculations

“…As far as the embedded cluster model is concerned, we follow a procedure previously reported for alkali halide and alkaline earth oxide supports [29][30][31][32][33][34][35]. A finite ionic crystal of 292-point charges was first constructed.…”