HIGHLIGHTS
- who: Jian Liang Low and Beate Paulus from the Institute of Chemistry and Biochemistry, Freie Universitu00e4t Berlin, Arnimallee, Berlin, Germany have published the paper: Computational Modelling of Pyrrolic MN4 Motifs Embedded in Graphene for Catalyst Design, in the Journal: Catalysts 2023, 13, 566. of /2023/
- what: The authors apply density functional theory (DFT) to compare the affinity of various metals towards tetrapyrrolic and tetrapyridinic MN4 motifs. For the purpose of the comparison between pyrrolic and pyridinic MN4 sites embedded in a graphene layer, the authors constructed several clusters and unit cell models of different shapes . . .
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