Enhancing CO reduction through the catalytic effect of a novel silicon haeckelite-inspired 2D material.

We propose a novel 2D material based on silicon haeckelite (Hck), whose structure contains a silicon atom arranged in a periodic pattern of pentagons and heptagons. Stacking the two layers gives rise to a planar geometry of the layers that compose it. This new structure presents a semiconductor character with a band gap of 0.

Trifluoromethyl-stabilized 2D nitrogen clusters: a theoretical study.

The stability of 2D all nitrogen clusters containing from 6 to 96 nitrogen atoms, terminated with CF groups, has been explored using two computational models: dispersion corrected B3LYP functional and scaled opposite spin Møller-Plesset perturbation theory (SOS-MP2). Single point domain-based local pair natural orbital coupled-cluster theory calculations (DLPNO-CCSD(T)) was used for further energy refinement. All systems were found to be minima, and their stability increases with CF/N ratio.

Complexes of Li, Na, and Mg with 2D allotropies of second and third period: a theoretical study.

Complexes of Li, Na, and Mg with graphene, silicene, phosphorene nanoflakes (NFs), and their 2D allotropies have been studied at dispersion corrected TPSS/def-TZVP level of theory. The energy partition analysis of the complexes revealed that for most of the complexes exchange and correlation energies represent dominant contributions to the binding with strong charge transfer from the metal atom to a NF. The exceptions are Mg complexes of graphene and phosphorene NFs where binding is due to dispersion and correlation terms.

Novel 2D allotropic forms and nanoflakes of silicon, phosphorus, and germanium: a computational study.

The structural variability offered by 2D materials is an essential feature in materials design. Despite its significance, obtaining assemblies with suitable stability remains a challenge. In this work, we theoretically explore novel silicon, phosphorus, and germanium, analogues of haeckelites at hybrid DFT level.

The electronic structure of van der Waals heterostructures formed by the nanoflakes of black phosphorene with those of graphene and haeckelites: their complexes with Li.

The electronic structure of the van der Waals heterostructures (HSs) of the phosphorene (P) nanoflakes (NFs) with graphene (G) and its allotropy (H1 and H2) NFs, and their complexes with Li have been studied using dispersion-corrected TPSS functional. According to the calculations, the attractive interactions in HSs come from dispersion. It has a relatively small contribution to the binding energy in Li complexes, especially for these forming complexes with G, H1, or H2 NF side.

Electronic structure of hybrid pentaheptite carbon nanoflakes containing boron-nitrogen motifs.

The electronic structure of isomeric graphene nanoflakes (NFs) heavily doped with boron and nitrogen atoms has been explored. Dispersion-corrected B3LYP functional has been used for the geometry optimizations. A complete active space method has been used for the energy evaluations.

The bifunctional catalytic role of water clusters in the formation of acid rain.

State-of-the-art chemical bonding analyses show that water clusters have a bifunctional catalytic role in the formation of HSO in acid rain. The embedded HO monomers mitigate the change in the chemical bonding scenario of the rate-limiting step, reducing thereby the corresponding activation energy in accordance with Hammond's postulate. We expect that the insights given herein will prove useful in the elucidation of the catalytic mechanisms of water in inorganic and organic aqueous chemistry.