Adsorption and decomposition of methylamine on a Pt(100) surface: a density functional theory study

Abstract

The decomposition of methylamine was investigated on a Pt(100) surface using DFT, and it was found that the C–N bond was not broken.

Adsorption Energetics of Atoms and Diatomic Gases with Electrocatalysis Approach towards Hydrogen and Oxygen Evolution Reaction on Pt Surfaces

“…The adsorption energy and bond length of C on Pt(100) for the 4fh site agree well with the previously reported DFT study by Liu et al. . The adsorption trend of carbon and sulfur on Pt(100) for different sites is in the order of 4fh > bridge > top on Pt(100).…”

“…However, the three most studied sites among them are schematically illustrated in Figures (a) and (b). In this work, we have selected two 3‐fold coordinated hollow sites; face‐centered cubic (fcc) and hexagonal close‐packed (hcp) including 1‐fold coordinated top site for the adsorption of atoms and gases on Pt(111) surface while 4‐fold hollow (4fh), bridge and top sites for the adsorption of atoms and gases on Pt(100) surface adopted due to some of the previously reported studies suggested these sites to be the most preferable sites . Though we have performed our calculations for five atomic species and five diatomic gases on Pt(111) and Pt(100) surfaces.…”

“…These are the key reactions for improving air quality, especially in the automotive industries, where platinum is used as the active metal in three‐way catalyst . Over the past few decades, the interaction of atoms or molecules with the platinum surfaces are intensively studied in surface science and achieved a great deal of attention both experimentally as well as computationally majorly due to its scientific and industrial importance in chemical and petroleum applications.…”

“…Furthermore, the chemisorption of atoms (H, C, N, O, and S) takes an important role in the reactions of the chemical industries mainly contained in the reactions of hydrocarbon production, ammonia synthesis, oxidation, corrosion, and petroleum re‐forming . The intrinsically fundamental interest of the interaction of atoms with metal surfaces is relevant to catalytic chemistry.…”

“…Nevertheless, platinum is one of the most expensive metal and consequently, our main interest is to modify its properties to achieve higher activity or selectivity in a catalytic reaction so that less metal would be required. In this regard, computational simulations can deliver useful and rational perspectives into chemical reactions by predicting a system's geometric and/or electronic structure at the atomic scale …”