Untangling the role of single-atom substitution on the improvement of the hydrogen evolution reaction of Y<sub>2</sub>NS<sub>2</sub> MXene in acidic media
Tarik Ouahrani, Ali Esquembre-Kučukalić, Reda M. Boufatah, Ángel Morales‐García, Daniel Errandonea
Abstract
exhibits the highest HER activity under acidic conditions, as indicated by volcano plot analyses. Further investigation of the bonding characteristics and electronic density of states highlights the crucial role of Fe d-orbitals and the weak interactions at the sulfur-terminated surface in enhancing the HER efficiency. These findings provide insights into the design of advanced, cost-effective materials for HER catalysis, paving the way for their application as efficient electrochemical catalysts across a wide pH range.
Topics & Concepts
Substitution (logic)Hydrogen atomAtom (system on chip)HydrogenChemistryNanotechnologyCrystallographyComputational chemistryMaterials scienceOrganic chemistryEngineeringComputer scienceGroup (periodic table)Embedded systemProgramming languageMXene and MAX Phase MaterialsInorganic Chemistry and MaterialsHydrogen Storage and Materials