Theoretical Study on the Decomposition of N₂O over Alkaline Earth Metal-Oxides:  MgO−BaO

Abstract

The decomposition of N 2 O through oxygen abstraction and surface peroxide ion formation is studied over the whole sequence, MgO-BaO, of alkaline-earth rock-salt metal oxides. The initial barrier to abstraction follows the expectations (MgO > CaO > SrO > BaO) of O 2chemistry. Good agreement with experiment is obtained for MgO and CaO, but for BaO the discrepancy is large. Consideration of both the Langmuir-Hinshelwood and the Elay-Rideal mechanisms suggests that for MgO the surface is regenerated already at low peroxide ion coverage through diffusion and recombination. For CaO, diffusion is hindered and recombination probably occurs only at higher peroxide ion coverage obtained through deposition of oxygen. SrO and BaO allow neither diffusion over the surface nor recombination of oxygen from two surface peroxide ions. Instead, the Elay-Rideal mechanism becomes active with activation energy at high coverage in good agreement with the experiment for BaO.

N2O Direct Dissociation over MgxCeyCo1−x−yCo2O4 Composite Spinel Metal Oxide

“…It can be found that (i) after Mg-, Ce-doping, the O1s of all metal-doped Co3O4 composite metal-oxide catalysts shifted to lower binding energy, with respect to that of pure Co3O4; (ii) Mg0.025Ce0.05Co0.925Co2O4 exhibited the largest O1s band energy shift. As reported [23,24], the decrease of O1s could reduce the interactions between Co and other metal components, which consequently enhance the catalytic activity of Co 2+ . In light of that, Mg0.025Ce0.05Co0.925Co2O4 displaying the lowest O1s binding energy can also explain its highest deN2O activity.…”

N 2O interaction with the pristine and 1Ca- and 2Ca-doped beryllium oxide nanotube: a computational study

“…Recent investigations indicated that CuO, BeO, In 2O 3, SnO 2, WO 3, and ZnCdO can be employed for monitoring and adsorbing N 2O gas [ 10,11]. The interaction of N 2O gas with alkaline earth oxides [12][13][14][15][16][17], TiO 2 [ 18], molecular zeolite and metals [19][20][21][22][23][24][25][26], isolated Cu + ion [ 27,28], BNNTs surfaces, Al-doped (6,0) zigzag SWCNTs, AlNNTs, and AlPNTs, Co-doped MgONTs, BeONTs, and ZnONTs have been extensively investigated in many fields [29][30][31][32][33][34]. After the discovery of carbon nanotube and studying the structural parameters and applications of it, many efforts have been focused to find other nanotubes.…”

N2O interaction with the pristine and 1Ca- and 2Ca-doped beryllium oxide nanotube: a computational study

“…Recent investigations indicated that CuO, BeO, In 2 O 3 , SnO 2 , WO 3 , and ZnCdO can be employed for monitoring and adsorbing N 2 O gas [10,11]. The interaction of N 2 O gas with alkaline earth oxides [12][13][14][15][16][17], TiO 2 [18], molecular zeolite and metals [19][20][21][22][23][24][25][26], isolated Cu ? ion [27,28], BNNTs surfaces, Al-doped (6,0) zigzag SWCNTs, AlNNTs, and AlPNTs, Co-doped MgONTs, BeONTs, and ZnONTs have been extensively investigated in many fields [29][30][31][32][33][34].…”