Density functional theory analysis for H2S adsorption on pyridinic N- and oxidized N-doped graphenes. Issue 31 (8th July 2022)

• Record Type: Journal Article
• Authors: Fujisaki, Takaya; Ikeda, Kei; Staykov, Aleksandar Tsekov; Setiawan, Hendrik; Shiratori, Yusuke
• Is Part Of: RSC advances. Volume 12:Issue 31(2022)
• Page Start: 19955
• Page End: 19964
• Publication Date: 2022-07-08
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/d2ra00898j
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : We focus on graphene-based structures as promising adsorbents for H2S. DFT showed that the nitrogen-terminated structure (pyridinic N) showed better adsorption than the oxygen-terminated structure (oxidized N). Abstract : Biomass discharged from primary industries can be converted into methane by fermentation. This methane is used for generating electricity with solid oxide fuel cells (SOFCs). This methane fermentation provides H2 S, which reduces the efficiency of SOFCs even at a level as low as a few parts per million. It has been experimentally reported that a nitrogen (N)-doped graphene-based material known as pyridinic N removes H2 S via an oxidation reaction compared with another graphene-based material known as oxidized N. To understand this experimental result, we investigated H2 S adsorption on pyridinic N and oxidized N by a density functional theory analysis and further examined the activation barrier of dissociation reactions. We found that the adsorption of H2 S on pyridinic N is more stable than that on oxidized N. In addition, the H2 S dissociation reaction occurs only on pyridinic N.