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We investigated the initial adsorption of oxygen atom on the HfC (110) and TaC (110) surface using first principles. Both the carbides have the same crystal structure, a sodium–chloride structure. The (110) surfaces of the carbides were modeled with (2×1) supercells. Every supercell is composed of five atomic planes. Our results demonstrate that the preferred site for oxygen atom is the C–Hf bridge...
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