The temperature dependence of the adsorption of NO on Pt{211} A RAIRS and DFT investigation

Article Abstract:

A combination of RAIRS and DFT study of the adsorption of NO on the stepped Pt{211} surface has been performed for the first time. However, it is clear that further investigations on this adsorption system are needed to be done to have a full understanding of the adsorption and reactions of NO that take place on this surface.

Primary nonferrous metals, not elsewhere classified, Primary Smelting and Refining of Nonferrous Metal (except Copper and Aluminum), Platinum, Nitrogen Oxide Gases, Nitrogen oxides, Nitrogen oxide

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A first-principles analysis of hydrogen interaction in Ti-doped NaAl[H.sub.4] surfaces: Structure and energetics

Article Abstract:

First principles density functional theory is used to investigate the hydrogen interactions in Ti-doped NaAl[H.sub.4] (001) and (100) surfaces. The desorbing hydrogen atoms between Ti and Al atoms have caused a symmetrical expansion of Ti-Al bonds and have led to the formation of octahedral Al[H.sub.6.sup.3-].

Hydrogen, Titanium compounds, Mechanical properties, Structure, Hydrogenation

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