Method for predicting absorption property of MgO nano-cluster surface vapor state deposition transition metal Au and Pt in absorbing CO molecules
A nano-cluster, transition metal technology, applied in the field of quantum chemical calculations, can solve problems such as the inability to study the impact
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[0045] A method for predicting gaseous deposition of transition metals Au and Pt on the surface of MgO nanoclusters using density functional theory (DFT) to adsorb CO molecule chemisorption properties, comprising the following steps:
[0046] 1. Selection of nanocluster model for adsorption system:
[0047] The following 8 adsorption systems were selected as the research objects,
[0048] A: Mg 9 o 9 / Au / CO adsorption system model;
[0049] B: Mg 9 o 9 / Pt / CO adsorption system model;
[0050] C: Mg 9 o 8 / Au / CO adsorption system model (the presence of F on the surface of MgO 5c Oxygen deficiency);
[0051] D: Mg 9 o 8 / Pt / CO adsorption system model (F on the surface of MgO 5c Oxygen deficiency);
[0052] E: Mg 9 o 8 / Au / CO adsorption system model (the presence of F on the surface of MgO 4c Oxygen deficiency);
[0053] F: Mg 9 o 8 / Pt / CO adsorption system model (F on the surface of MgO 4c Oxygen deficiency);
[0054] G: Mg 9 o 8 / Au / CO adsorption system m...
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