Graphene cones have two degenerate configurations: their original shape and its inverse. When the apex is depressed by an external probe, the simulated mechanical response is highly nonlinear, with a broad constant-force mode appearing after a short initial Hooke's law regime. For chiral cones, the final state is an atomically exact chiral invert of the original system. If the local reflection symmetry of the graphene sheet is broken by the chemisorption of just five hydrogen atoms to the apex, then the maximal yield strength of the cone increases by approximately 40%. The high symmetry of the conical geometry can concentrate micron-scale mechanical work with atomic precision, providing a way to activate specific chemical bonds.
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http://dx.doi.org/10.1103/PhysRevLett.93.255504 | DOI Listing |
ACS Appl Mater Interfaces
January 2025
State Key Laboratory of Advanced Chemical Power Sources (Chongqing University), Chongqing 400044, China.
Investigating how the size of carbon support pores influences the three-phase interface of platinum (Pt) particles in fuel cells is essential for enhancing catalyst utilization. This study employed molecular dynamics simulations and density functional theory calculation to examine the effects of mesoporous carbon support size, specifically its pore diameter, on Nafion ionomer distribution, as well as on proton and gas/liquid transport channels, and the utilization of Pt active sites. The findings show that when Pt particles are located within the pores of carbon support (Pt/PC), there is a significant enhancement in the spatial distribution of Nafion ionomer, along with a reduction in encapsulation around the Pt particles, compared to when Pt particles are positioned on the surface or in excessively large pores of the carbon support.
View Article and Find Full Text PDFJ Phys Chem A
January 2025
Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, c/Maria Aurèlia Capmany 69, 17003 Girona, Catalonia, Spain.
Both silicon and carbon are elements located in group 14 on the periodic table. Despite some similarities between these two elements, differences in reactivity are important, and whereas carbon is a central element in all known forms of life, silicon is barely found in biological systems. Here, we investigate the Diels-Alder cycloaddition reaction of cyclopentadiene (CP) and cyclopentasildiene (CP) with fullerenes C, Li@C, Si, and Li@Si using density functional theory methods.
View Article and Find Full Text PDFChem Commun (Camb)
January 2025
College of Chemistry, Baicheng Normal University, Baicheng 137018, P. R. China.
Herein, the construction of potential donor-acceptor (D-A) structures was guided using density-functional theory (DFT) calculations. The photocatalytic nitrogen fixation performance of TAPT-CHF was then experimentally determined to be 327.58 μmol g h, which was attributed to its efficient photo-induced charge separation and migration ability.
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.
View Article and Find Full Text PDFACS Omega
January 2025
Instituto de Física, Universidade Federal de Goiás, Goiânia, Goiás 74001-970, Brazil.
We investigate the energetic and structural properties of small lithium clusters doped with a carbon atom using a combination of computational methods, including density functional theory (DFT), diffusion quantum Monte Carlo (DMC), and the Hartree-Fock (HF) approximation. We calculate the lowest energy structures, total ground-state energies, electron populations, binding energies, and dissociation energies as a function of cluster size. Our results show that carbon doping significantly enhances the stability of lithium clusters, increasing the magnitude of the binding energy by 0.
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