Effect of Adsorbed Oxygen to Nitrogen Adsorption on Fe (100) and (110) Surfaces
نویسندگان
چکیده
منابع مشابه
Oxygen Adsorption on Nitrogen Containing Carbon Surfaces
Introduction The reaction of O2 with carbonaceous surfaces has been widely studied due to its important application in industry. In general, O2 is first chemisorbed on an electron-rich site of the carbon basal plane of graphite and then, it dissociates into oxygen atoms. Oxygen will diffuse on the surface until finds a structural defect to form covalent bonds. If temperature is appropriated, CO...
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We employ spin-polarized periodic density functional theory (DFT) to examine carbon atom adsorption on, absorption in, and diffusion into Fe(110) and Fe(100). We find that carbon atoms bind strongly with Fe surfaces and prefer high coordination sites. The carbon atom is predicted to adsorb on the long-bridge site on Fe(110) and the fourfold hollow site on Fe(100). Due to the very short distance...
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We have investigated the interaction of nitrogen with single-crystal iron pyrite FeS(2){100} surfaces in ultra-high vacuum. N(2) adsorbs molecularly at low temperatures, desorbing at 130 K, but does not adsorb dissociatively even at pressures up to 1 bar. Atomic surface N can, however, be obtained with nitrogen ions and/or excited neutral species, generated by passing N(2) through an ion gun. S...
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Using density functional theory in combination with an ab initio atomistic thermodynamics approach the structure and stability of Ir 110 surfaces in contact with an oxygen atmosphere have been studied. Besides the unreconstructed surface, 1 2 -, 1 3 -, and 1 4 -reconstructed Ir 110 have been considered. We find that without adsorption of oxygen all reconstructed surfaces are more stable than Ir...
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We have performed density functional theory (DFT) quantum periodic calculations to investigate the interaction between atomic Pd and oxide surfaces of ZrO2(110), MgO(100), and CeO2(110). In this calculation, Pd adsorption energy on the surface oxygen atom sites of those oxide surfaces correlated with the position of the d electron density center of Pd atom except for on the surface metal atom s...
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ژورنال
عنوان ژورنال: SHINKU
سال: 1981
ISSN: 0559-8516,1880-9413
DOI: 10.3131/jvsj.24.216