about
Microcanonical unimolecular rate theory at surfaces. III. Thermal dissociative chemisorption of methane on Pt(111) and detailed balance.Bridging the pressure gap in model systems for heterogeneous catalysis with high-pressure scanning tunneling microscopy.Theoretical characterization of the surface composition of ruthenium nanoparticles in equilibrium with syngas.Dinitrogen dissociation on an isolated surface tantalum atom.Electrochemical Reduction of N2 under Ambient Conditions for Artificial N2 Fixation and Renewable Energy Storage Using N2 /NH3 Cycle.A quantitative electron tomography study of ruthenium particles on the interior and exterior surfaces of carbon nanotubes.Vibrational Excitation of H2 Scattering from Cu(111): Effects of Surface Temperature and of Allowing Energy Exchange with the Surface.Apparent failure of the Born-Oppenheimer static surface model for vibrational excitation of molecular hydrogen on copper.Simulation of surface processes.Density functional theory in surface chemistry and catalysis.Reactive scattering of H2 from Cu(100): comparison of dynamics calculations based on the specific reaction parameter approach to density functional theory with experiment.Mechanism and microkinetics of the Fischer-Tropsch reaction.Mechanistic aspects of dinitrogen cleavage and hydrogenation to produce ammonia in catalysis and organometallic chemistry: relevance of metal hydride bonds and dihydrogen.Nanoparticle shapes by using Wulff constructions and first-principles calculations.Quantum and classical dynamics of reactive scattering of H2 from metal surfaces.Size-dependent properties of transition metal clusters: from molecules to crystals and surfaces--computational studies with the program ParaGauss.Electronically non-adiabatic influences in surface chemistry and dynamics.Shape, electronic structure and steric effects of organometallic nanocatalysts: relevant tools to improve the synergy between theory and experiment.The effect of the exchange-correlation functional on H2 dissociation on Ru(0001).Quantifying the promotion of Cu catalysts by ZnO for methanol synthesis.A Systematic Investigation of p-Nitrophenol Reduction by Bimetallic Dendrimer Encapsulated NanoparticlesDetermination of the 3D shape of a nanoscale crystal with atomic resolution from a single image.Shape-Dependent Single-Electron Levels for Au Nanoparticles.Structure sensitivity of Cu and CuZn catalysts relevant to industrial methanol synthesis.Surface Reaction Barriometry: Methane Dissociation on Flat and Stepped Transition-Metal Surfaces.Electrocatalytic synthesis of ammonia by surface proton hoppingMechanical work makes important contributions to surface chemistry at steps.DFT based study of transition metal nano-clusters for electrochemical NH3 production.A theoretical evaluation of possible transition metal electro-catalysts for N2 reduction.First-principles calculations of adsorption and dehydrogenation of trans-2-butene molecule on Pd(110) surface.Microkinetics of oxygenate formation in the Fischer-Tropsch reaction.Electrochemical ammonia production on molybdenum nitride nanoclusters.Nitrogen Photofixation over III-Nitride Nanowires Assisted by Ruthenium Clusters of Low Atomicity.Au Sub-Nanoclusters on TiO2 toward Highly Efficient and Selective Electrocatalyst for N2 Conversion to NH3 at Ambient Conditions.The Haber-Bosch process revisited: on the real structure and stability of "ammonia iron" under working conditions.Direct Hydrogenation of Dinitrogen and Dioxygen via Eley-Rideal Reactions.From molecular complexes to complex metallic nanostructures--2H solid-state NMR studies of ruthenium-containing hydrogenation catalysts.Ab initio molecular dynamics with enhanced sampling for surface reaction kinetics at finite temperatures: CH2⇌ CH + H on Ni(111) as a case study.Density functional theory calculations of the hydrazine decomposition mechanism on the planar and stepped Cu(111) surfaces.A Mousetrap for Carbenium Ions: NMR Detectives at Work.
P2860
Q30438054-9A443772-6586-4F4E-8053-7904CD3FBF57Q33290015-B251B35F-FD46-4BA9-9652-63F6FB979F1BQ33363119-4E6D0B9C-73FE-4D40-BA40-05BC0B5A8072Q33437887-FC4DB908-A0FC-45E6-81A6-7CF76350B1E6Q33469262-E3AF80D3-2739-4563-95E1-C03A736168E2Q33797047-665E888D-4CAF-4D7D-AE35-495AFE9688B6Q33903728-D41C8796-0E49-4D80-8C85-D1E0F3B6EEBDQ34397369-821A34E8-9C47-41BD-80D9-66A45B7F0503Q34508909-59433CEA-8CE4-4B36-8DE6-834415CD8A12Q34508945-D1E00CB5-757D-4EBC-A699-9BF47C8C0088Q34578437-BD04357F-B8A2-4994-80DE-97839521934CQ38136988-670AFC86-8AD4-4481-9C94-A0F9DE6266EAQ38150993-422F6FE4-0115-4C12-9B3F-51A28056DAA2Q38395550-C1B02C7C-E4B5-493C-9C81-6EA2D8106A8EQ38559418-2CAA8674-6CC8-4430-8DB0-5FA2AE4DD6DAQ38604653-05E3FE4D-AC75-416A-86DF-24E1B0BC4D26Q38827419-6F65BC21-A1C5-468C-A70B-07AEB32AE267Q39116189-EAE593B7-1057-4F87-A97F-0A95FB8E7000Q39240831-DE3493FA-E37E-4D81-B8DB-6F8FAFCCD5B6Q39751169-34C6AC62-2ED4-4006-91A4-9CA1E04E35DAQ39986434-C89BACF4-930A-4082-AA78-7EE7A59CAC46Q40223697-FE6D9BAB-CBB0-4B69-909E-BF94A2D545FFQ40967729-8479C9DA-063D-400C-B8A7-FE7DEE71DD3EQ41094139-5B94C45A-4858-4B46-B8BE-152B0098E1F9Q41412211-C0BB4DF9-87B1-43D7-9201-6B069361C1C5Q41950434-67617226-835F-494B-B045-CC30590D6CF1Q41956639-43B22120-41EE-4E92-B89B-95321D500AEFQ41970042-6C4B02B4-ED1E-4B0E-80F2-D5BCC85710B6Q41978617-E36AD857-329A-4E22-B941-A788681D355EQ43009616-476B601F-E8ED-4356-AF35-588058D9EE04Q43479421-D0430C27-4C4D-49F0-9B7E-F448DF6B8D7CQ45050387-A67B4749-FC95-47F3-A4A2-42C9BBA0833DQ46353494-4C058400-FFE8-4EEA-BB7B-2E28FE5A568FQ46412099-F037D828-D015-4137-9F87-17A6D2A69EB2Q46553141-6F4BBF37-A2CA-4A67-8A56-7210205D6995Q46568412-B1B841EA-03A9-4AC4-B217-10DCFAB116C8Q46614847-ABAA6E5C-4DA0-4662-9775-D3EDB2EEF2B2Q46620242-02FA0B9A-BA1C-4628-8FE8-31F0EB44C47EQ46693742-F58F2BD1-52AB-404F-83DF-586C144A0159Q46708345-9D43494A-3672-4D99-9601-CA324FFCB534
P2860
description
2005 nî lūn-bûn
@nan
2005年の論文
@ja
2005年学术文章
@wuu
2005年学术文章
@zh-cn
2005年学术文章
@zh-hans
2005年学术文章
@zh-my
2005年学术文章
@zh-sg
2005年學術文章
@yue
2005年學術文章
@zh
2005年學術文章
@zh-hant
name
Ammonia synthesis from first-principles calculations.
@en
Ammonia synthesis from first-principles calculations.
@nl
type
label
Ammonia synthesis from first-principles calculations.
@en
Ammonia synthesis from first-principles calculations.
@nl
prefLabel
Ammonia synthesis from first-principles calculations.
@en
Ammonia synthesis from first-principles calculations.
@nl
P2093
P356
P1433
P1476
Ammonia synthesis from first-principles calculations
@en
P2093
Christensen CH
Logadottir A
Nørskov JK
P304
P356
10.1126/SCIENCE.1106435
P407
P577
2005-01-01T00:00:00Z