2017
Electrode-Ligand Interactions Dramatically Enhance CO2 Conversion to CO by the [Ni(cyclam)](PF6)2 Catalyst
Wu Y, Rudshteyn B, Zhanaidarova A, Froehlich J, Ding W, Kubiak C, Batista V. Electrode-Ligand Interactions Dramatically Enhance CO2 Conversion to CO by the [Ni(cyclam)](PF6)2 Catalyst. ACS Catalysis 2017, 7: 5282-5288. DOI: 10.1021/acscatal.7b01109.Peer-Reviewed Original ResearchCO2 conversionTransition metal complexesElectrochemical CO2 conversionDesign of ligandsEnhanced reaction kineticsCell operating conditionsCyclam ligandGold electrodeElectrocatalytic performanceHg surfaceDispersive interactionsReaction kineticsMetallic surfacesCatalystDramatic enhancementLigandsCOConversionSurfaceElectrodeComplexesInteractionKineticsOperating conditions
2016
Ab initio tensorial electronic friction for molecules on metal surfaces: Nonadiabatic vibrational relaxation
Maurer R, Askerka M, Batista V, Tully J. Ab initio tensorial electronic friction for molecules on metal surfaces: Nonadiabatic vibrational relaxation. Physical Review B 2016, 94: 115432. DOI: 10.1103/physrevb.94.115432.Peer-Reviewed Original ResearchMetal surfaceElectronic frictionElectron-hole pair excitationsVibrational relaxationDensity functional theoryMolecular adsorbatesNonadiabatic coupling matrix elementsCoupling matrix elementsVibrational relaxation rateFunctional theoryAtomic orbital basis setsBasis setKohn-Sham density functional theoryEnergy transferAdsorbatesDiatomic moleculesPair excitationsMoleculesRelaxation rateTensorial propertiesSurfaceExperimental findingsChemistryFriction tensorCO