ArticleJournal of molecular modeling2025
Dioscorea bulbifera seed peel chars as electrocatalysts for hydrogen evolution reactions-experimental and theoretical investigations.
Article in Journal of molecular modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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6 authors.
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Abstract
contextThis study presents hydrochars derived from Dioscorea bulbifera seed peel as electrocatalysts for hydrogen evolution reaction (HER). These hydrochars are produced at 150 °C and 200 °C and respectively designated DBP@H_150 and DBP@H_200. FTIR, BET surface area measurement, and Boehm titration were used to characterize these hydrochars. Evaluation metrics such as double layer capacity (Cdl) gave information on how well they performed electrocatalytically for hydrogen evolution reaction. Interestingly, hydrochar made at 150 °C showed a Cdl values of 2.0, 1.0, and 0.2 mF at neutral, alkaline and acidic pH, while hydrochar made at 200 °C showed values of 1.5 and 1.2 and 1.1 mF at neutral, alkaline, and acidic pH. Electrochemical impedance spectroscopy (EIS) gave charge transfer resistance (R
methodHere, the structural and electronic properties of molecular systems are ascertained using a quantum chemical method known as density functional theory (DFT), and molecular properties are calculated using the density functional, B3LYP. Using the GAUSSIAN 09 program, DFT calculations were carried out at the B3LYP/6 - 31 g(d) level of theory. Molecular characteristics were calculated for Dioscorea bulbifera seed peel-derived hydrochars (DBP@H), including energy of the lowest unoccupied molecular orbitals (E
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