N–H bond cleavage of ammonia on graphene-like B36 borophene: DFT studies

Abstract

Ammonia N-H bond cleavage at metal-free substrates has attracted great attention because of its industrial importance. Here, we investigate the dissociative adsorption of ammonia onto the surface of a B36 borophene sheet by means of density functional theory calculations. We show that the N-H bond may be broken at the edges of B36 even at room temperature, regarding the small energy barrier of 14.1-19.3 kcal mol(-1) at different levels of theory, and more negative Gibbs free energy change. Unlike basis set size, the kind of exchange correlation functional significantly affects the electronic properties of the studied systems. Also, by increasing the percentage of Hartree Fock (HF) exchange of density functionals, the activation and adsorption energies are lowered. A linear relationship between the highest occupied molecular orbital or lowest unoccupied molecular orbital of B36 borophene and the %HF exchange of functionals is predicted. Our work reveals that pure whole boron nanosheets may be promising metal-free materials in N-H bond cleavage, which would raise the potential application of these sheets.

B 36 borophene as an electronic sensor for formaldehyde: Quantum chemical analysis

“…1. In accordance with previous experimental [42] and theoretical [46] reports, the B 36 is not completely planar and has slightly bowl shape with a central hexagonal hole. It is clear that five categories of B atom can be recognized in the structure of B 36 (they are shown in Fig.…”

B36 bowl-like structure as nanocarrier for sulfonamides: a theoretical study

“…The bowl-shaped B 36 nanocluster with a central hexagonal hole, exhibits different B-B bond lengths. This structure is exactly accordance with some previous studies [16,20,22,39]. They indicated that the length of 1.6 Å is related to the shortest bond, while the other B-B bonds are slightly longer (1.7 Å).…”

“…Our results have a little difference with their results due to differences in the method used. Rostami et al show that the HOMO, LUMO, and energy gap depend strongly on the type of density functional used [22]. But they confirmed our method in their investigation.…”

“…Moreover, these structures can serve as well as potential chemical sensors [17], hydrogen storage [18], electro-optics [19], and carrier for drug delivery [20]. Several studies investigated the energetic and electronic sensitivity of a B 36 nanocluster into four nucleobases of adenine, guanine, thymine, and cytosine [21], fluorouracil [20] and also, ammonia [22] using density functional theory. They were reported that the sensitivity of the electrical conductivity of B 36 nanocluster toward those structures increases and thus the nanocluster can be used to design novel drug delivery systems.…”

Shedding light on the optical and nonlinear optical properties of superalkali-doped borophene

“…Because of its physical, chemical, optical, and thermal properties, borophene makes its way in countless research interests such as alkali metal ion batteries, Li-S batteries, hydrogen storage, supercapacitors, sensors, catalytic hydrogen evolution, oxygen reduction or evolution, CO 2 electro reduction cause and effects [36].…”