Effects of masking titanium with a one-atom-thick carbon layer on the adsorption of nitrogen monoxide, nitrogen dioxide,
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Effects of masking titanium with a one-atom-thick carbon layer on the adsorption of nitrogen monoxide, nitrogen dioxide, ozone, and formaldehyde M. Canales1, A. Marcos2, A. Za´rate3, and L. F. Magan˜a3,* 1
Universidad Autónoma Metropolitana Unidad Azcapotzalco, Av. San Pablo Xalpa No.180, Colonia Reynosa Tamaulipas, Delegación Azcapotzalco, CDMX, Mexico 2 Instituto Politécnico Nacional, Escuela Superior de Ingeniería Mecánica y Eléctrica Culhuacán, Av. Santa Ana 1000, 04430 CDMX, Mexico 3 Instituto de Física, Universidad Nacional Autónoma de México, Apartado Postal 20-364, 01000 CDMX, Mexico
Received: 14 May 2020
ABSTRACT
Accepted: 6 August 2020
We investigated the adsorption of each of four pollutant molecules, namely nitrogen monoxide, nitrogen dioxide, ozone, and formaldehyde, on the surface of a [0001] titanium slab, when it has adsorbed a one-atom-thick carbon layer. The tile is made of four titanium layers. Density functional theory and molecular dynamics were utilized. Atmospheric pressure and 300 K were considered. We found chemisorption of the four molecules on the [0001] titanium surface. Then, we optimized the interaction of the metal surface and a one-atom-thick carbon layer. The carbon atoms end up bound to titanium atoms on the surface. Carbon atoms’ quasilinear chains are formed. The adsorption energy per carbon atom is - 2.054 eV. There is no migration of carbon atoms to the bulk. We found significant changes in the adsorption properties. The new system repels formaldehyde and nitrogen oxide molecules. In the ozone case, chemisorption of one oxygen atom on the surface is found, and the remaining oxygen molecule is repelled. In the nitrogen dioxide case, chemisorption of one oxygen atom on the surface is found too, and the leftover fraction is also repelled. These calculations were performed using GGA, and afterward, we utilized Vdw-DF2, which includes long-range correlation effects. The same results are obtained.
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https://doi.org/10.1007/s10853-020-05238-6
J Mater Sci
GRAPHIC ABSTRACT
Introduction Among the most important materials today, we have titanium. This occurs because this transition metal has properties that allow using it for numerous applications. We can find it in the building, aerospace, sports goods industry, and many others. It is
used in chemical, medical, and military applications [1–5]. Titanium is a lightweight refractory metal. Furthermore, it is ductile and strong. It is found in two crystalline structures, called alpha and beta. The first exists below 883 °C, and it is hexagonal close packed. The second is observed above 883 °C. It is a bodycentered cubic. Titanium may be combined to form
J Mater Sci
materials that are hard, refractory, and stable. We may mention, for example, titanium carbide (TiC), titanium nitride (TiN), titanium mono-boride (TiB), and titanium diboride (TiB2) [4, 5]. This transition me
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