We carried out density functional theory simulations to examine the stability and CO oxidation activity of single Cu atoms supported on CeO (111). Both the strong binding energy and high activation energy for Cu single atom diffusion indicate a high stability of the Cu /CeO single-atom catalyst. Electronic structure analysis verifies the formation of Cu cation due to electron transfer. The frequency analysis further corroborates that the experimentally observed IR bands around 2114-2130 cm of CO adsorption at the boundary of Cu/CeO correspond to Cu -carbonyl species. Cu /CeO single-atom catalyst displays a promising catalytic activity for CO oxidation via Mars van Krevelen mechanism.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1002/cphc.201800860 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Designer topological-single-atom catalysts with site-specific selectivity.
Nat Commun
January 2025
School of Materials Science and Engineering, Peking University, Beijing, P.R. China.
Designing catalysts with well-defined, identical sites that achieve site-specific selectivity, and activity remains a significant challenge. In this work, we introduce a design principle of topological-single-atom catalysts (T-SACs) guided by density functional theory (DFT) and Ab initio molecular dynamics (AIMD) calculations, where metal single atoms are arranged in asymmetric configurations that electronic shield topologically misorients d orbitals, minimizing unwanted interactions between reactants and the support surface. Mn/CeO catalysts, synthesized via a charge-transfer-driven approach, demonstrate superior catalytic activity and selectivity for NO removal.
View Article and Find Full Text PDFBoosting Enzyme-like Activities Atomization of Cerium for Tumor Microenvironment-Responsive Cascade Therapy.
J Am Chem Soc
December 2024
Tianjin Key Lab for Rare Earth Materials and Applications, Center for Rare Earth and Inorganic Functional Materials, School of Materials Science and Engineering & National Institute for Advanced Materials, Nankai University, Tianjin 300350, P. R. China.
Nanozyme catalytic therapeutic efficacy is limited by the finite enzyme activity and specificity. In this work, nitrogen-doped carbon loaded with a cerium single-atom nanozyme (Ce SAs@NC) is synthesized, exhibiting tumor specificity and excellent multiple enzyme-like activities. Compared with nitrogen-doped carbon loaded with CeO nanoparticles, Ce SAs@NC shows excellent peroxidase-like and catalase-like activity.
View Article and Find Full Text PDFSymmetry-Broken Steered Delocalization State in a Single-Atom Photocatalyst.
Nano Lett
November 2024
Hefei National Research Center for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, P. R. China.
Article Synopsis
- * Researchers propose that changing the coordination symmetry of these SACs can enhance their electronic properties, which helps in better adsorbing and activating reactant molecules.
- * Using a ceria-based Ru-SAC (Ru-CeO) as a case study, they demonstrate that an asymmetric configuration (P-Ru-CeO) significantly improves photocatalytic performance through enhanced electron delocalization, offering a novel approach to designing more efficient catalysts.
Preparation and Catalytic Properties of Gold Single-Atom and Cluster Catalysts Utilizing Nanoparticulate Mg-Al Layered Double Hydroxides.
Chempluschem
October 2024
Department of Applied Chemistry for Environment, Graduate School of Urban Environmental Sciences, Tokyo Metropolitan University, 1-1 Minami-osawa, Hachioji, Tokyo, 192-0397, Japan.
Au single atoms and clusters were stabilized on Mg-Al layered double hydroxide nanoparticles (LDH NPs), and the obtained Au@LDH NPs were supported on SiO and CeO. After hydrogen reduction, Au single atoms were found together with Au clusters on LDH/SiO. In contrast to Au single-atom catalysts which are deposited in metal vacancies of oxide supports, the LDH NPs stabilize very small Au species despite the absence of metal vacancies.
View Article and Find Full Text PDFPolyoxometalates-Mediated Selectivity in Pt Single-Atoms on Ceria for Environmental Catalysis.
Angew Chem Int Ed Engl
January 2025
International Joint Laboratory of Catalytic Chemistry, State Key Laboratory of Advanced Special Steel, Innovation Institute of Carbon Neutrality, Department of Chemistry, College of Sciences, Shanghai University, Shanghai, 200444, People's Republic of China.
Optimizing the reactivity and selectivity of single-atom catalysts (SACs) remains a crucial yet challenging issue in heterogeneous catalysis. This study demonstrates selective catalysis facilitated by a polyoxometalates-mediated electronic interaction (PMEI) in a Pt single-atom catalyst supported on CeO modified with Keggin-type phosphotungstate acid (HPW), labeled as Pt/CeO-HPW. The PMEI effect originates from the unique arrangement of isolated Pt atoms and HPW clusters on the CeO support.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!