Density Functional Theory Study of Aspirin Adsorption on BCN Sheets and their Hydrogen Evolution Reaction Activity: a Comparative Study with Graphene and Hexagonal Boron Nitride.
Vivek K YadavShowkat H MirJayant Kumar SinghPublished in: Chemphyschem : a European journal of chemical physics and physical chemistry (2019)
We explored the aspirin adsorption and their hydrogen evolution reaction (HER) activity in waste water of borocarbonitride sheets. Our results indicate that BCN sheets considered here show HER activity and exhibit superior performance regarding adsorption of aspirin in waste water in comparison with graphene and hexagonal boron nitride (h-BN). The drug molecule (aspirin) possesses a strong affinity to BCN, with the order of binding energy on following the order BCN∼h-BN>graphene. Upon drug adsorption, the band gap of h-BN is found to be reduced by up to 33 %, whereas the bandgaps of graphene and BCN remain unaltered that makes BCN a potential candidate for HER in waste water.
Keyphrases
- low dose
- density functional theory
- cardiovascular events
- aqueous solution
- antiplatelet therapy
- heavy metals
- room temperature
- walled carbon nanotubes
- sewage sludge
- quantum dots
- anti inflammatory drugs
- molecular dynamics
- cardiovascular disease
- type diabetes
- acute coronary syndrome
- mass spectrometry
- drug induced
- reduced graphene oxide
- electronic health record
- capillary electrophoresis
- clinical evaluation