English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Despite the important role of paracetamol (PC) in treating cough, fever, and pain, it may cause some serious side effects. Thus, its determination in biological samples is of great importance. Here, by employing density functional theory, the potential application of a pristine and a Pt-decorated BC 3  nanosheet (Pt@BC 3 N) was studied in the detection of this drug. The PC molecule had a weak interaction with the pristine BC 3 N and the adsorption energy (E ad ) was –9.3 kcal/mol. The sensing response of BC 3 N to PC was very small (∼9.7 at 298 K). A Pt atom preferentially tends to be adsorbed onto a B 2 C 4  ring of BC 3 N with E ad  of –52.3 kcal/mol. After Pt-decoration, PC had an interaction with the Pt atom, forming an η 6 -Pt half-sandwich structure with E ad  of −35.1 kcal/mol, which indicates a strong chemisorption process. The sensing response of BC 3 N was amplified to 341.6 after Pt-decoration to a large extent because of a great charge transfer from PC to BC 3 N. A short recovery time of 2.09 s was obtained for the desorption of PC from the Pt@BC 3 N surface. The water solvent decreases E ad  of PC and the sensing response of the Pt@BC 3 N to −28.3 kcal/mol and 270.3, respectively.

Molecular simulation of the paracetamol drug interaction with Pt-decorated BC 3 graphene-like nanosheet