CO oxidation on Ni-based single-atom alloys surfaces
| Autor: | Pan Ma, Chunyan Sun, Zhichang Duan, Jianguo Wang, Yajing Zhang, Simin Huang, Xue-Rong Shi |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Materials science
010405 organic chemistry Process Chemistry and Technology Nanoparticle 010402 general chemistry 01 natural sciences Redox Catalysis 0104 chemical sciences Reaction rate symbols.namesake Atom symbols Physical chemistry Density functional theory Reactivity (chemistry) Physical and Theoretical Chemistry van der Waals force |
| Zdroj: | Molecular Catalysis. 495:111154 |
| ISSN: | 2468-8231 |
| DOI: | 10.1016/j.mcat.2020.111154 |
| Popis: | CO oxidation on single-atom alloys (SAAs) surfaces is of potential importance in automobile industry. The relatively simple mechanism of CO oxidation reaction and the well-organized possible active sites in SAAs enable accurate modeling with theory, making the rational design of SAAs catalysts feasible. Van der Waals density functional theory (DFT), combined with micro-kinetic modelling, is used to study CO oxidation on 12 M-Ni(111) SAAs and pure Ni(111) surfaces. On Fe-, Co-, Ru-, Rh-, and Ir-Ni(111) SAAs surfaces, CO oxidation takes place over the region containing the alloying atom, while for the other SAAs, it occurs at the pure-Ni area. Micro-kinetic modelling reveals that Rh-Ni(111) SAA surface presents the largest reaction rate, followed by Au-Ni(111) and Ir-Ni(111) under our considered reaction conditions, consistent with the experimental observations on the corresponding nanoparticles. Among 12 SAAs, only Zn-Ni(111), Cu-Ni(111), and Cd-Ni(111) yields the poorer catalytic activity than pure Ni(111) for CO oxidation. The origin of catalytic reactivity sequence of SAAs for CO oxidation is discussed from the analyses of rate-limiting steps, electronic property and alloying effects. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect