Orientation-Dependent Adsorption of Light Mercaptans on h‑BN Nanosheets: DFT Insights and Experimental Validation.

ABSTRACT: Creating an adsorbent that is both high-performing and cost-effective is essential for enhancing the adsorption-based removal of sulfur from fuels. This study investigates the adsorption mechanisms of light mercaptans (ethyl, propyl, and butyl) on hexagonal boron nitride (h-BN) nanosheets using density functional theory (DFT), Quantum Theory of Atoms in Molecules (QTAIM), and Natural Bond Orbital (NBO) analyses. Energy minimization reveals the parallel configuration as the thermodynamically favored orientation, while the sideward arrangement demonstrates maximal adsorption affinity. The adsorption energy hierarchy (ethyl < propyl < butyl) correlates directly with molecular size, particularly hydrogen atom count, reflecting enhanced van der Waals interactions for larger alkyl chains. This i

SUBMITTER: Aleghafouri A 

PROVIDER: S-EPMC12508972 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature