Interactive CO2Adsorption on the BaO (100) Surface: A Density Functional Theory (DFT) Study
نویسندگان
چکیده
منابع مشابه
CO Adsorption on the V (100) Surface: A Density Functional Study
Adsorption of CO molecule on the Vanadium surface has been studied by using of the DFT method with LANL2DZ,6-31G* and 6-31G** basis sets by GGA approximation of theory. Using periodic first principles simulations we investigate the interaction of oxygen molecule with regular V (100) surface. The limitation of this approach is the use of thin metallic slabs with a limited range for their coverag...
متن کاملco adsorption on the v (100) surface: a density functional study
adsorption of co molecule on the vanadium surface has been studied by using of the dft method with lanl2dz,6-31g* and 6-31g** basis sets by gga approximation of theory. using periodic first principles simulations we investigate the interaction of oxygen molecule with regular v (100) surface. the limitation of this approach is the use of thin metallic slabs with a limited range for their coverag...
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ژورنال
عنوان ژورنال: Bulletin of the Korean Chemical Society
سال: 2010
ISSN: 0253-2964
DOI: 10.5012/bkcs.2010.31.8.2219