Noble-Metal-Supported GeS Monolayer as Promising Single-Atom Catalyst for CO Oxidation
| Autor: | Chandra Chowdhury, Sharmistha Karmakar, Ayan Datta |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Chemistry
Binding energy Substrate (chemistry) 02 engineering and technology engineering.material 010402 general chemistry 021001 nanoscience & nanotechnology Photochemistry 01 natural sciences 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials Catalysis Metal General Energy Catalytic cycle visual_art Monolayer engineering visual_art.visual_art_medium Noble metal Physical and Theoretical Chemistry 0210 nano-technology Selectivity |
| Zdroj: | The Journal of Physical Chemistry C. 122:14488-14498 |
| ISSN: | 1932-7455 1932-7447 |
| Popis: | The selection of a suitable substrate material for single-atom catalysis (SAC) is a key step in designing a new catalyst to achieve enhanced performance and selectivity. In the present study, we have explored the feasibility of GeS monolayer to serve as substrate for noble-metal-atom (Pd, Pt, Au, Ag, Rh, and Ir) SAC. Our exploratory study indicates that metal atoms, namely, Pd, Pt, Rh, and Ir, show considerable binding energies to the GeS monolayer with moderate to high diffusion barriers, which thereby reduces their clustering tendency. Examination of their catalytic activity toward CO oxidation reveals that both the Ir–GeS and Rh–GeS systems possess appreciable binding energies toward CO and O2, an essential requirement for the initiation of catalytic cycle. CO oxidation on Ir–GeS SAC is studied in detail for three distinct mechanisms, namely, Eley–Rideal (ER), bimolecular Langmuir–Hinshelwood, and trimolecular Eley–Rideal (TER) mechanisms. Computation of activation barriers shows that Ir–GeS SAC prefer... |
| Databáze: | OpenAIRE |
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