Langmuir : the ACS journal of surfaces and colloids
Adsorption and Sensing of Cyanide Gases over Transition Metal (Mn and Fe)-Decorated CrS2 Monolayers: Insights from DFT and AIMD Simulations.
Sonam, Neetu Goel
Published: 202510.1021/acs.langmuir.5c05172
Abstract
The present study proposes to comprehensively investigate the adsorption of toxic cyanide gases (HCN, CNF, CNCl, CNBr, and NCCN) on pristine and transition-metal (TM)-decorated CrS2 monolayers using van der Waals-corrected density functional theory.…
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