Controlling the surface structure of metal nanocrystals while maximizing the utilization efficiency of the atoms is a subject of great importance. An emerging strategy that has captured the attention of many research groups involves the conformal deposition of one metal as an ultrathin shell (typically 1-6 atomic layers) onto the surface of a seed made of another metal and covered by a set of well-defined facets. This approach forces the deposited metal to faithfully replicate the surface atomic structure of the seed while at the same time serving to minimize the usage of the deposited metal. Here, the recent progress in this area is discussed and analyzed by focusing on the synthetic and mechanistic requisites necessary for achieving surface atomic replication of precious metals. Other related methods are discussed, including the one-pot synthesis, electrochemical deposition, and skin-layer formation through thermal annealing. To close, some of the synergies that arise when the thickness of the deposited shell is decreased controllably down to a few atomic layers are highlighted, along with how the control of thickness can be used to uncover the optimal physicochemical properties necessary for boosting the performance toward a range of catalytic reactions.
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http://dx.doi.org/10.1002/adma.201706312 | DOI Listing |
J Chem Phys
January 2025
Department of Chemistry, University of Washington, Seattle, Washington 98185, USA.
We derive a new expression for the strength of a hydrogen bond (VHB) in terms of the elongation of the covalent bond of the donor fragment participating in the hydrogen bond (ΔrHB) and the intermolecular coordinates R (separation between the heavy atoms) and θ (deviation of the hydrogen bond from linearity). The expression includes components describing the covalent D-H bond of the hydrogen bond donor via a Morse potential, the Pauli repulsion, and electrostatic interactions between the constituent fragments using a linear expansion of their dipole moment and a quadratic expansion of their polarizability tensor. We fitted the parameters of the model using ab initio electronic structure results for six hydrogen bonded dimers, namely, NH3-NH3, H2O-H2O, HF-HF, H2O-NH3, HF-H2O, and HF-NH3, and validated its performance for extended parts of their potential energy surfaces, resulting in a mean absolute error ranging from 0.
View Article and Find Full Text PDFNanoscale
January 2025
Department of Materials Science and Engineering, Kyushu Institute of Technology, 1-1 Sensui-cho, Tobata-ku, Kitakyushu 804-8550, Japan.
Self-organization realizes various nanostructures to control material properties such as superconducting vortex pinning and thermal conductivity. However, the self-organization of nucleation and growth is constrained by the growth geometric symmetry. To realize highly controlled three-dimensional nanostructures by self-organization, nanostructure formation that breaks the growth geometric symmetry thermodynamically and kinetically, such as tilted or in-plane aligned nanostructures, is a challenging issue.
View Article and Find Full Text PDFNano Lett
January 2025
Key Laboratory of Superlight Materials and Surface Technology, Ministry of Education, College of Material Sciences and Chemical Engineering, Harbin Engineering University, Harbin 150001, P. R. China.
Dual atomic nanozymes (DAzymes) are promising for applications in the field of tumor catalytic therapy. Here, integrating with ultrasmall FeC nanoclusters, asymmetric coordination featuring Janus Zn-Fe dual-atom sites with an ON-Fe-Zn-N moiety embedded in a carbon vacancy-engineered hollow nanobox (Janus ZnFe DAs-FeC) was elaborately developed. Theoretical calculation revealed that the synergistic effects of Zn centers acting as both adsorption and active sites, oxygen-heteroatom doping, carbon vacancy, and FeC nanoclusters jointly downshifted the d-band center of Fe 3d orbitals, optimizing the desorption behaviors of intermediates *OH, thereby significantly promoting catalytic activity.
View Article and Find Full Text PDFAs more powerful high performance computing resources are becoming available, there is a new opportunity to bring the unique capabilities of molecular dynamics (MD) simulations to cell-scale systems. Membranes are ubiquitous within cells and are responsible for a diverse set of essential biological functions, but building atomistic models of cell-scale membranes for MD simulations is immensely challenging because of their vast sizes, complex geometries, and complex compositions. To meet this challenge, we have developed xMAS Builder (E perimentally-Derived embranes of rbitrary hape Builder), which is designed to take experimental lipidomics and structural (e.
View Article and Find Full Text PDFChem Sci
January 2025
School of Chemistry and Chemical Engineering, Chongqing Key Laboratory of Chemical Theory and Mechanism, Chongqing University Chongqing 401331 China
Atomically precise gold nanoclusters have shown great promise as model electrocatalysts in pivotal electrocatalytic processes such as the hydrogen evolution reaction (HER) and carbon dioxide reduction reaction (CORR). Although the influence of ligands on the electronic properties of these nanoclusters is well acknowledged, the ligand effects on their electrocatalytic performances have been rarely explored. Herein, using [Au(SR)] nanoclusters as a prototype model, we demonstrated the importance of ligand hydrophilicity hydrophobicity in modulating the interface dynamics and electrocatalytic performance.
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