Hydrogen Dissociation Reaction on First-Row Transition Metal Doped Nanobelts

Abstract

Zigzag molecular nanobelts have recently captured the interest of scientists because of their appealing aesthetic structures, intriguing chemical reactivities, and tantalizing features. In the current study, first-row transition metals supported on an H6-N3-belt[6]arene nanobelt are investigated for the electrocatalytic properties of these complexes for the hydrogen dissociation reaction (HDR). The interaction of the doped transition metal atom with the nanobelt is evaluated through interaction energy analysis, which reveals the significant thermodynamic stability of TM-doped nanobelt complexes. Electronic properties such as frontier molecular orbitals and natural bond orbitals analyses are also computed, to estimate the electronic perturbation upon doping. The highest reduction in the HOMO–LUMO energy gap compared to the bare nanobelt is seen in the case of the Zn@NB catalyst (4.76 eV). Furthermore, for the HDR reaction, the Sc@NB catalyst displays the best catalytic activity among the studied catalysts, with a hydrogen dissociation barrier of 0.13 eV, whereas the second-best catalytic activity is observed for the Zn@NB catalyst (0.36 eV). It is further found that multiple active sites, i.e., the presence of the metal atom and nitrogen atom moiety, help to facilitate the dissociation of the hydrogen molecule. These key findings of this study enhance the understanding of the relative stability, electronic features, and catalytic bindings of various TM@NB catalysts.

Temperature-Dependent Functions of the Electron–Neutral Momentum Transfer Collision Cross Sections of Selected Combustion Plasma Species

“…Instead, the selection of a few gaseous species that are representative of combustion reactants, combustion products, and seeding alkali metals makes this study more concise and easier to comprehend. The six gaseous species covered herein were selected such that they are all neutral molecular species, without dissociation [51,52], which have data in the four literature sources of the four methods investigated herein. For example, molecular nitrogen (N 2 ) was not included in the current study, because it is not one of the nine gaseous species listed in the literature source of method 3 (integration).…”

Two Conformational Polymorphs of a Bioactive Pyrazolo[3,4-d]pyrimidine

“…The remaining difference between the molecular conformations relates to the intramolecular phenylamino-N-H•••π(phenyl) contact evident in the α-polymorph which does not persist in the β-polymorph where the N-H•••Cg(phenyl) separation is 3.14 Å. To gain a better understanding of the electronic structure and conformation of 1, the individual experimental molecule of each polymorph was subjected to geometryoptimisation calculations using DFT-wB97XD which is known to be one of most reliable methods for organic molecules [45,46]. The optimisation of each polymorph leads to the same local minimum structure, opt-1, as validated through the vibrational analysis without the presence of any imaginary frequency.…”