Defect size engineering in pyridinic-N-doped graphene surfaces for hydrogen sulfide adsorption and dissociation: A first-principles study

To guide the metal-free design of H2S capture and conversion materials, we elucidate how defect-size engineering at pyridinic-N sites in graphene controls H2S adsorption and dissociation. Using dispersion-corrected DFT (PBE-D3), CI-NEB, machine learning force field accelerated ab initio molecular dy...

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Hlavní autoři:	Taishi Naito, Takaya Fujisaki, Yuta Tsuji, Aleksandar Tsekov Staykov, Yusuke Shiratori, Keiji Yashiro
Médium:	Artigo
Jazyk:	Inglês
Vydáno:	Elsevier 2026-05-01
Edice:	Results in Surfaces and Interfaces
Témata:	Graphene Defect size Hydrogen sulfide (H2S) Pyridinic-N Adsorption Dissociation
On-line přístup:	http://www.sciencedirect.com/science/article/pii/S2666845926000796
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