First principles of Si-doped BC2N single layer for hydrogen evolution reaction (HER)

Describing the adsorption of doxorubicin on a PAMAM dendrimer by ab initio calculations

“…32 The generalized gradient approximation (GGA) functional with the parametrization of Perdew-Burke-Ernzerhof (PBE) was employed to describe the exchange-correlation term, 33,34 which has been used to investigate the electronic properties of a wide variety of materials for different applications. [35][36][37][38] The PAMAM dendrimer was modelled by three geometries with different levels of complexity, as represented in Fig. 1.…”

Palladium-decorated SiX (X = N, P, As, Sb, Bi) catalysts for hydrogen evolution

“…The calculated values of the work function of all the Pd@SiX SACs, except for Pd@SiBi, lie between the redox potentials of water, which is an important property for a material to be used as a catalyst for water splitting. 63…”

Light elements adsorption modulates the electronic structure of h-BC2N/g-C6N6 nanoribbons

“…B It is known that h-BC 2 N is a direct band gap semiconductor with a band gap of approximately 1.6 eV, and g-C 6 N 6 nanoribbons are direct band gap semiconductors with a band gap of around 1.5 eV [17,18]. The band gap of the isolated system is calculated using the same method and approximation as that of the combined system, and the calculated result is 0.042 eV for h-BC 2 N nanoribbons and 1.72 eV for g-C 6 N 6 nanoribbons.…”

“…Through extensive research, scientists have synthesized a material called h-BC 2 N, which has properties different from graphene and h-BN and exhibits excellent optical and electronic characteristics. Moreover, h-BC 2 N is a direct band gap semiconductor with a band gap of approximately 1.6 eV [17]. It is stable at room temperature.…”