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Electrocatalytic potentials of biochars derived from Dioscorea bulbifera peel for hydrogen evolution reactions- experimental and tight binding quantum chemical study.

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Τίτλος: Electrocatalytic potentials of biochars derived from Dioscorea bulbifera peel for hydrogen evolution reactions- experimental and tight binding quantum chemical study.
Συγγραφείς: Unoka EC; Department of Industrial Chemistry, Dennis Osadebay University, Asaba, Nigeria; Department of Chemistry, University of Benin, Benin-City, Edo State, Nigeria. Electronic address: edith.unoka@dou.edu.ng., Iyasele JU; Department of Chemistry, University of Benin, Benin-City, Edo State, Nigeria., Uwidia IE; Department of Chemistry, University of Benin, Benin-City, Edo State, Nigeria., Lobb K; Chemistry Department, Rhodes University, Makhanda, Eastern Cape, South Africa., Nnaji N; Department of Chemistry, Alex Ekwueme Federal University Ndufu Alike Ikwo, Ebonyi State, Nigeria; Centre of Excellence in Carbon Based Fuels, School of Chemical and Minerals Engineering, North-West University, Potchefstroom, 2531, South Africa. Electronic address: nnaemeka1.nnaji@gmail.com.
Πηγή: Journal of molecular graphics & modelling [J Mol Graph Model] 2026 Jun; Vol. 145, pp. 109358. Date of Electronic Publication: 2026 Mar 10.
Τύπος έκδοσης: Journal Article
Γλώσσα: English
Στοιχεία περιοδικού: Publisher: Elsevier Science, Inc Country of Publication: United States NLM ID: 9716237 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-4243 (Electronic) Linking ISSN: 10933263 NLM ISO Abbreviation: J Mol Graph Model Subsets: MEDLINE
Imprint Name(s): Original Publication: New York, NY : Elsevier Science, Inc., c1997-
Ιατρικοί όροι (MeSH): Dioscorea*/chemistry , Charcoal*/chemistry , Hydrogen*/chemistry , Quantum Theory*, Catalysis ; Electrochemical Techniques ; Hydrogen-Ion Concentration ; Electrochemistry
Περίληψη: This study reports the electrocatalytic characteristics of biochars prepared from Dioscorea bulbifera seed peel for hydrogen evolution reactions (HERs) through the electrochemical and tight binding quantum chemical study. The biochars obtained through pyrolysis at 300 °C and 400 °C, were subjected to chemical activation to obtained DBP@BC_300 and DBP@BC_400 respectively. The physicochemical properties of the activated biochars was evaluated using FTIR spectroscopic and BET surface area measurements. The electrocatalytic performance were evaluated using double layer capacitance values (CDL) from cyclic voltammetry (CV), Tafel slopes from linear sweep voltammetry (LSV) and charge transfer resistance (RCT) from electrochemical impedance spectroscopy (EIS) in different pH media. GFN2-xTB computational technique was adopted to determine the energy gap (ΔE) and Fermi energy level values of the proposed biochar models. The biochar derived electrocatalysts studied showed varying degrees of electrocatalytic performance in acidic, alkaline and neutral electrolyte solutions. DBP@BC_300 °C gave CDL values of 2.6 mF, 2.7 mF and 2.8 mF in acidic, alkaline and neutral pH respectively and DBP@BC_400 °C gave CDL values of 5.5 mF, 4.5 mF and 4.0 mF in alkaline, neutral and acidic pH respectively. These suggest that DBP@BC_400 gave the best electrocatalytic performance for HER in alkaline pH. The CV derived results are in excellent agreement with EIS with charge transfer resistance (RCT) value of 90.00 Ω also in alkaline pH. Strong negative correlations were determined between Fermi energy and CDL, R2 = 0.968 and 0.7185 respectively for DBP@BC_300 and DBP@BC_400. GFN2-xTB calculations reveals that the DOS curves close to the Fermi energy level are not zero for both studied electrocatalyst biochar materials. This indicates the presence of electronic states available at the Fermi energy level, which enhanced easy charge transfers during hydrogen evolution reactions, and better electrocatalytic performance. Our results show that DBP@BC_400 has better hydrogen evolution reaction electrocatalytic property than DBP@BC_300.
(Copyright © 2026 Elsevier Inc. All rights reserved.)
Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
Contributed Indexing: Keywords: Biochar; Dioscorea bulbifera seed peel; Hydrogen evolution reactions; Tight binding calculations
Substance Nomenclature: 16291-96-6 (Charcoal)
7YNJ3PO35Z (Hydrogen)
0 (biochar)
Entry Date(s): Date Created: 20260321 Date Completed: 20260711 Latest Revision: 20260711
Update Code: 20260711
DOI: 10.1016/j.jmgm.2026.109358
PMID: 41864177
Βάση Δεδομένων: MEDLINE
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  Data: Electrocatalytic potentials of biochars derived from Dioscorea bulbifera peel for hydrogen evolution reactions- experimental and tight binding quantum chemical study.
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  Data: <searchLink fieldCode="AU" term="%22Unoka+EC%22">Unoka EC</searchLink>; Department of Industrial Chemistry, Dennis Osadebay University, Asaba, Nigeria; Department of Chemistry, University of Benin, Benin-City, Edo State, Nigeria. Electronic address: edith.unoka@dou.edu.ng.<br /><searchLink fieldCode="AU" term="%22Iyasele+JU%22">Iyasele JU</searchLink>; Department of Chemistry, University of Benin, Benin-City, Edo State, Nigeria.<br /><searchLink fieldCode="AU" term="%22Uwidia+IE%22">Uwidia IE</searchLink>; Department of Chemistry, University of Benin, Benin-City, Edo State, Nigeria.<br /><searchLink fieldCode="AU" term="%22Lobb+K%22">Lobb K</searchLink>; Chemistry Department, Rhodes University, Makhanda, Eastern Cape, South Africa.<br /><searchLink fieldCode="AU" term="%22Nnaji+N%22">Nnaji N</searchLink>; Department of Chemistry, Alex Ekwueme Federal University Ndufu Alike Ikwo, Ebonyi State, Nigeria; Centre of Excellence in Carbon Based Fuels, School of Chemical and Minerals Engineering, North-West University, Potchefstroom, 2531, South Africa. Electronic address: nnaemeka1.nnaji@gmail.com.
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  Data: <searchLink fieldCode="JN" term="%229716237%22">Journal of molecular graphics & modelling</searchLink> [J Mol Graph Model] 2026 Jun; Vol. 145, pp. 109358. <i>Date of Electronic Publication: </i>2026 Mar 10.
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  Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22Elsevier+Science%2C+Inc%22">Elsevier Science, Inc </searchLink><i>Country of Publication: </i>United States <i>NLM ID: </i>9716237 <i>Publication Model: </i>Print-Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1873-4243 (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2210933263%22">10933263 </searchLink><i>NLM ISO Abbreviation: </i>J Mol Graph Model <i>Subsets: </i>MEDLINE
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  Data: <i>Original Publication</i>: New York, NY : Elsevier Science, Inc., c1997-
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  Data: <searchLink fieldCode="MM" term="%22Dioscorea%22">Dioscorea*</searchLink>/<searchLink fieldCode="MM" term="%22Dioscorea+chemistry%22">chemistry</searchLink> <br /><searchLink fieldCode="MM" term="%22Charcoal%22">Charcoal*</searchLink>/<searchLink fieldCode="MM" term="%22Charcoal+chemistry%22">chemistry</searchLink> <br /><searchLink fieldCode="MM" term="%22Hydrogen%22">Hydrogen*</searchLink>/<searchLink fieldCode="MM" term="%22Hydrogen+chemistry%22">chemistry</searchLink> <br /><searchLink fieldCode="MM" term="%22Quantum+Theory%22">Quantum Theory*</searchLink><br /><searchLink fieldCode="MH" term="%22Catalysis%22">Catalysis</searchLink> ; <searchLink fieldCode="MH" term="%22Electrochemical+Techniques%22">Electrochemical Techniques</searchLink> ; <searchLink fieldCode="MH" term="%22Hydrogen-Ion+Concentration%22">Hydrogen-Ion Concentration</searchLink> ; <searchLink fieldCode="MH" term="%22Electrochemistry%22">Electrochemistry</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: This study reports the electrocatalytic characteristics of biochars prepared from Dioscorea bulbifera seed peel for hydrogen evolution reactions (HERs) through the electrochemical and tight binding quantum chemical study. The biochars obtained through pyrolysis at 300 °C and 400 °C, were subjected to chemical activation to obtained DBP@BC_300 and DBP@BC_400 respectively. The physicochemical properties of the activated biochars was evaluated using FTIR spectroscopic and BET surface area measurements. The electrocatalytic performance were evaluated using double layer capacitance values (C<subscript>DL</subscript>) from cyclic voltammetry (CV), Tafel slopes from linear sweep voltammetry (LSV) and charge transfer resistance (R<subscript>CT</subscript>) from electrochemical impedance spectroscopy (EIS) in different pH media. GFN2-xTB computational technique was adopted to determine the energy gap (ΔE) and Fermi energy level values of the proposed biochar models. The biochar derived electrocatalysts studied showed varying degrees of electrocatalytic performance in acidic, alkaline and neutral electrolyte solutions. DBP@BC_300 °C gave C<subscript>DL</subscript> values of 2.6 mF, 2.7 mF and 2.8 mF in acidic, alkaline and neutral pH respectively and DBP@BC_400 °C gave C<subscript>DL</subscript> values of 5.5 mF, 4.5 mF and 4.0 mF in alkaline, neutral and acidic pH respectively. These suggest that DBP@BC_400 gave the best electrocatalytic performance for HER in alkaline pH. The CV derived results are in excellent agreement with EIS with charge transfer resistance (R<subscript>CT</subscript>) value of 90.00 Ω also in alkaline pH. Strong negative correlations were determined between Fermi energy and C<subscript>DL</subscript>, R<superscript>2</superscript> = 0.968 and 0.7185 respectively for DBP@BC_300 and DBP@BC_400. GFN2-xTB calculations reveals that the DOS curves close to the Fermi energy level are not zero for both studied electrocatalyst biochar materials. This indicates the presence of electronic states available at the Fermi energy level, which enhanced easy charge transfers during hydrogen evolution reactions, and better electrocatalytic performance. Our results show that DBP@BC_400 has better hydrogen evolution reaction electrocatalytic property than DBP@BC_300.<br /> (Copyright © 2026 Elsevier Inc. All rights reserved.)
– Name: Abstract
  Label: Competing Interests
  Group: Ab
  Data: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
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  Label: Contributed Indexing
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  Data: <i>Keywords: </i>Biochar; Dioscorea bulbifera seed peel; Hydrogen evolution reactions; Tight binding calculations
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  Data: 16291-96-6 (Charcoal)<br />7YNJ3PO35Z (Hydrogen)<br />0 (biochar)
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  Data: <i>Date Created: </i>20260321 <i>Date Completed: </i>20260711 <i>Latest Revision: </i>20260711
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        Type: general
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      – TitleFull: Electrocatalytic potentials of biochars derived from Dioscorea bulbifera peel for hydrogen evolution reactions- experimental and tight binding quantum chemical study.
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