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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...

Whakaahuatanga katoa

I tiakina i:
Ngā kaituhi matua: Taishi Naito, Takaya Fujisaki, Yuta Tsuji, Aleksandar Tsekov Staykov, Yusuke Shiratori, Keiji Yashiro
Hōputu: Artigo
Reo:Inglês
I whakaputaina: Elsevier 2026-05-01
Rangatū:Results in Surfaces and Interfaces
Ngā marau:
Graphene
Defect size
Hydrogen sulfide (H2S)
Pyridinic-N
Adsorption
Dissociation
Urunga tuihono:http://www.sciencedirect.com/science/article/pii/S2666845926000796
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