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 HS, 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 HS an oxidation reaction compared with another graphene-based material known as oxidized N. To understand this experimental result, we investigated HS 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 HS on pyridinic N is more stable than that on oxidized N. In addition, the HS dissociation reaction occurs only on pyridinic N.
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| http://dx.doi.org/10.1039/d2ra00898j | DOI Listing |
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