2024
Modeling Electrochemical Vacancy Regeneration in Single-Walled Carbon Nanotubes
Jelušić J, Menzel J, Bertrand Q, Crabtree R, Wang H, Brudvig G, Batista V. Modeling Electrochemical Vacancy Regeneration in Single-Walled Carbon Nanotubes. The Journal Of Physical Chemistry Letters 2024, 15: 7788-7792. PMID: 39048317, DOI: 10.1021/acs.jpclett.4c01293.Peer-Reviewed Original ResearchProton-coupled electron transferDensity functional theorySingle-walled carbon nanotubesC-H bondsQuantum mechanics/molecular mechanicsDiverse catalytic reactionsCarbene characterCarbon nanotubesC-HAdjacent carbonWater dissociationElectron transferCatalytic reactionsCatalytic intermediatesFunctional theoryHydrogen atomsKetone groupForce-fieldCarbon atomsHydroxyl groupsElectrochemical regenerationZigzag single-walled carbon nanotubesElectrochemical potentialKetonesVacancy defects
2020
Semiconductor-to-conductor transition in 2D copper( ii ) oxide nanosheets through surface sulfur-functionalization
Montgomery MJ, Sugak NV, Yang KR, Rogers JM, Kube SA, Ratinov AC, Schroers J, Batista VS, Pfefferle LD. Semiconductor-to-conductor transition in 2D copper( ii ) oxide nanosheets through surface sulfur-functionalization. Nanoscale 2020, 12: 14549-14559. PMID: 32613999, DOI: 10.1039/d0nr02208j.Peer-Reviewed Original ResearchCuO nanosheetsTransition metal oxide nanomaterialsOxide nanosheetsCu-S bondsMetal oxide nanomaterialsSurface hydroxyl groupsOverall crystal structureCopper oxide nanosheetsCarbon materialsOxide nanomaterialsHydrogen sulfide gasHydroxyl groupsProperties of materialsCrystal structureNanosheetsSulfide gasEnergy generationConductor transitionValence bandFermi levelFunctionalizationSemiconductorsCatalysisNanomaterialsSurface