Ab initiostudy of N-doped graphene oxide (NDGO) as a promising anode material for Li-ion rechargeable battery

Surface adsorption of nitrosourea on pristine and doped (Al, Ga and In) boron nitride nanosheets as anticancer drug carriers: the DFT and COSMO insights

“…We calculated the adsorption energy ( E Ad ) for the NU drug molecule interaction with the pristine and the doped (Al, Ga and In) BNNS by the following equation: 50 E Ad = E NU/Nanosheet − E Nanosheet − E NU where E NU/Nanosheet is the total energy of the nanosheet with the NU drug molecule adsorption, and E Nanosheet and E NU are the total energies of the individual nanosheets and the NU drug molecule respectively. The energy gap ( E g ) between the highest occupied molecular orbitals (HOMO) and lowest unoccupied molecular orbitals (LUMO) of all structures was computed as follows: E g = E LUMO − E HOMO where E LUMO is the energy of the LUMO and E HOMO is the energy of the HOMO respectively.…”

Exploring the adsorption ability with sensitivity and reactivity of C12–B6N6, C12–Al6N6, and B6N6–Al6N6 heteronanocages towards the cisplatin drug: a DFT, AIM, and COSMO analysis

“… 36 Adsorption is defined as a surface phenomenon in which the adsorbate species from the solution accumulate on the solid adsorbent surface by van der Waals interaction, and it is mainly a consequence of the surface energy. The energy ( E ad ) of cisplatin to get adsorbed on the surface of Al 12 N 12 , B 12 N 12 , and C 24 nanocages is defined as follows: 37 E ad = E com − E drug − E cage …”

Plasma Assisted Reduction of Graphene Oxide Films

“…The pyridinic-N and pyrrolic-N sites were suggested to promote electrocatalytic properties [ 236 , 237 ]. N-doped GO materials also have potential for use in fuel-cells [ 238 ], water-splitting [ 239 ], batteries [ 240 ], supercapacitors [ 241 , 242 ], and perovskite solar cells [ 243 ].…”