Computational design of catalysts for bio-waste upgrading
Sign Up to like & getrecommendations! Published in 2019 at "Current opinion in chemical engineering"
DOI: 10.1016/j.coche.2019.08.002
Abstract: Catalytic upgrading of biowaste to chemicals and fuels is a key step towards circular economy. Computational investigations of catalytic upgrading of biowaste have made valuable contributions towards catalysts design. Recent applications of 1) Density Functional… read more here.
Keywords: computational design; waste upgrading; catalysts bio; design catalysts ... See more keywords
Design of catalysts by different substituent groups to the “cut g-C3N4” single layer
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2017.07.016
Abstract: Abstract Graphitic carbon nitride has been wildly studied as a kind of promising photocatalysts for hydrogen evolution. However, it has a low intrinsic activity. Herein, we designed new periodic structures “cut g-C3N4”, and adding the… read more here.
Keywords: hydrogen evolution; design catalysts; catalysts different; substituent groups ... See more keywords
Molecular-level design of Fe-N-C catalysts derived from Fe-dual pyridine coordination complexes for highly efficient oxygen reduction
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Catalysis"
DOI: 10.1016/j.jcat.2019.03.003
Abstract: Abstract Iron-nitrogen-carbon (Fe-N-C) materials as the most promising non-precious metal catalysts for oxygen reduction reaction (ORR) to replace Pt-based catalysts are in high demand for large scale application of fuel cells. However, their activity and… read more here.
Keywords: level design; oxygen reduction; design catalysts; catalysts derived ... See more keywords