Rational Design of Graphene‐Supported Single Atom Catalysts for Hydrogen Evolution Reaction
Why is this work in the frame?
A frame that forgets how it found something cannot be audited. These are the routes that admitted this work.
No Canadian affiliation. An affiliation-only frame — the usual design — would never have seen this work. It is one of the works that make the case for inverting the frame.
Machine scores (provisional)
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
- Teacher spread
- 0.210 · how far apart the two teachers sit on this one work
- Validation status
score_only:v0-immature-baseline· verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it
Abstract
Abstract The proper choice of nonprecious transition metals as single atom catalysts (SACs) remains unclear for designing highly efficient electrocatalysts for hydrogen evolution reaction (HER). Herein, reported is an activity correlation with catalysts, electronic structure, in order to clarify the origin of reactivity for a series of transition metals supported on nitrogen‐doped graphene as SACs for HER by a combination of density functional theory calculations and electrochemical measurements. Only few of the transition metals (e.g., Co, Cr, Fe, Rh, and V) as SACs show good catalytic activity toward HER as their Gibbs free energies are varied between the range of –0.20 to 0.30 eV but among which Co‐SAC exhibits the highest electrochemical activity at 0.13 eV. Electronic structure studies show that the energy states of active valence d z 2 orbitals and their resulting antibonding state determine the catalytic activity for HER. The fact that the antibonding state orbital is neither completely empty nor fully filled in the case of Co‐SAC is the main reason for its ideal hydrogen adsorption energy. Moreover, the electrochemical measurement shows that Co‐SAC exhibits a superior hydrogen evolution activity over Ni‐SAC and W‐SAC, confirming the theoretical calculation. This systematic study gives a fundamental understanding about the design of highly efficient SACs for HER.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
The record
- Venue
- Advanced Energy Materials
- Topic
- Electrocatalysts for Energy Conversion
- Field
- Energy
- Canadian institutions
- —
- Funders
- Division of Materials ResearchOffice of ScienceHong Kong University of Science and TechnologySouthern Federal UniversityInnovation and Technology CommissionNational Natural Science Foundation of ChinaUC Irvine Materials Research InstituteInnovation and Technology Commission - Hong KongCanadian Light SourceResearch Grants Council, University Grants CommitteeArgonne National LaboratoryU.S. Department of Energy
- Keywords
- Antibonding molecular orbitalGrapheneCatalysisElectrochemistryGibbs free energyMaterials scienceDensity functional theoryValence (chemistry)Reactivity (psychology)HOMO/LUMOTransition metalAtomic orbitalHydrogenChemical physicsComputational chemistryPhysical chemistryNanotechnologyChemistryElectrodeThermodynamicsMoleculePhysicsOrganic chemistryQuantum mechanics
- Has abstract in OpenAlex
- yes