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with carbon allotropes as keyword

Novel superhard tetragonal hybrid sp$^3$/sp$^2$ carbon allotropes C$_x$ (x = 5, 6, 7): Crystal chemistry and ab initio s...

Novel superhard tetragonal carbon allotropes C$_5$, C$_6$, and C$_7$, characterized by the presence of sp$^3$- and sp$^2$-like carbon sites, have been predicted from crystal chemistry and extensively studied by quantum density functional theory (DFT) calculations. All new allotropes were found to be cohesive, with crystal densities and cohesive ene...

Pd single atom supported on N-doped egg tray graphene as formic acid dehydrogenation catalysts

Published in 2D Materials

Graphene and many 2D carbon allotropes are good support materials for single-atom catalysts (SACs) and have been successfully applied to many catalytic reactions. Herein, based on the egg tray graphene (ETG), a carbon allotrope constructed in our previous report, we designed ETG and three N-doped ETG supported Pd SACs, Pd@ETG-N x (x= 0–3), for dehy...

Crystal chemistry and ab initio investigations of new hard tetragonal C9 and C12 allotropes with edge- and corner-sharin...

Stable tetragonal C9 and C12 with original topologies have been devised based on crystal chemistry rationale andunconstrained geometry optimization calculations within the density functional theory (DFT). The two new carbonallotropes characterized by corner- and edge-sharing tetrahedra, are mechanically (elastic constants) and dynamically (phonons)...

Heterolayered carbon allotrope architectonics via multi-material 3D printing for advanced electrochemical devices

3D printing has become a powerful technique in electrochemistry for fabricating electrodes, thanks to readily available conductive nanocomposite filaments, such as those based on carbon fillers (i.e., carbon nanotubes (CNTs) or carbon black (CB)) within an insulating polymeric matrix like polylactic acid (PLA). Inspired by inorganic heterostructure...

A New BCN Compound with Monoclinic Symmetry: First-Principle Calculations

Published in Materials

In this study, we predicted and investigated a new light-element compound B-C-N in Pm phase, denoted as Pm -BCN, using density functional theory. Pm -BCN is mechanically, dynamically, and thermodynamically stable. The elastic moduli of Pm -BCN are larger than those of other B-C-N and light-element compounds, such as P 213 BN, B2C3, P 4/ m BN, Pnc 2...

A Modular Synthesis of Substituted Cycloparaphenylenes.

Published in Chemistry (Weinheim an der Bergstrasse, Germany)

Herein, we report a modular synthesis providing access to substituted cycloparaphenylenes (CPPs) of different sizes. A key synthon introducing two geminal ester units was efficiently prepared by [2+2+2] cycloaddition. This building block can be conveniently converted to macrocyclic precursors controlling the ring size of the final CPP. Efficient re...

The simplest dense carbon allotrope: Ultra-hard body-centered tetragonal C4

From crystal chemistry rationale and geometry optimization onto ground state structures with DFT-based computations, a novel ultra-hard body centered tetragonal C 4 (tet-C 4) is proposed as the simplest dense carbon allotrope. tet-C 4 is identified as cohesive as diamond, and likewise built of corner sharing C4 tetrahedra in all directions. Qualifi...

Novel ultra-hard hexacarbon allotropes from first principles

Novel ultra-hard carbon allotropes are proposed based on crystal chemistry rationale and geometry optimization onto ground state structures. Like diamond, new orthorhombic, tetragonal, and trigonal C6 are identified as cohesive networks of C4 tetrahedra illustrated by charge density projections exhibiting sp3-like carbon hybridization. The three al...