From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis

Keywords

Chemistry, Catalysis, Transition metal, Heterogeneous catalysis, Transition state

References

• Principles of catalysisG. C. Bond — 1972
• La Catalyse en chimie organiquePaul Sabatier — 2013
• Dissociation path for H2 on Al(110).Bjørk Hammer, Karsten W. Jacobsen, J. K. No/rskov — 1992
• Understanding Trends in the Electrocatalytic Activity of Metals and Enzymes for CO2 Reduction to CO.Heine Anton Hansen, Joel B. Varley, Andrew A. Peterson — 2013
• Interaction of CO and NO with PdCu(111) SurfacesFrancesc Illas, Núria López, Josep M. Ricart — 1998
• DISSOCIATION OF H2 ON CU(100) : DYNAMICS ON A NEW TWO-DIMENSIONAL POTENTIAL ENERGY SURFACEG. Wiesenekker, Geert–Jan Kroes, Evert Jan Baerends — 1995
• Scaling properties of adsorption energies for hydrogen-containing molecules on transition-metal surfaces.Frank Abild‐Pedersen, Jeff Greeley, Felix Studt — 2007
• The Brønsted-Evans-Polanyi relation and the volcano plot for ammonia synthesis over transition metal catalystsÁ. Logadóttir, Thomas H. Rod, Jens K. Nørskov — 2001
• REACTION PATH FOR THE DISSOCIATIVE ADSORPTION OF HYDROGEN ON THE (100) SURFACES OF FACE-CENTERED-CUBIC TRANSITION METALSA. Eichler, J. Hafner, Georg Kresse — 1997
• A density functional theory study of CH2 and H adsorption on Ni(111)Angelos Michaelides, P. Hu — 2000
• Electronic Structure Effects in Transition Metal Surface ChemistryAleksandra Vojvodić, Jens K. Nørskov, Frank Abild‐Pedersen — 2014
• Atomistic description of oxide formation on metal surfaces: the example of rutheniumKarsten Reuter, Catherine Stampfl, M. V. Ganduglia-Pirovano — 2002
• First principles reaction modeling of the electrochemical interface: Consideration and calculation of a tunable surface potential from atomic and electronic structureChristopher D. Taylor, Sally A. Wasileski, Jean‐Sébastien Filhol — 2006
• Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionalsBjørk Hammer, L. B. Hansen, Jens K. Nørskov — 1999
• Commentary: The Materials Project: A materials genome approach to accelerating materials innovationAnubhav Jain, Shyue Ping Ong, Geoffroy Hautier — 2013
• Fe-promotion of supported Rh catalysts for direct conversion of syngas to ethanolM. Ali Haider, Makarand R. Gogate, Roger J. Davis — 2009
• Catalytic synthesis of ammonia-a "never-ending story"?Robert Schlögl — 2003
• Chemistry of Sulfur Oxides on Transition Metals. III. Oxidation of SO2 and Self-Diffusion of O, SO2, and SO3 on Pt(111)Xi Lin, William F. Schneider, Bernhardt L. Trout — 2004
• Nobel Prize in chemistry 1912 to Sabatier: Organic chemistry or catalysis?Michel Che — 2013
• Surface Science and Catalysis—Studies on the Mechanism of Ammonia Synthesis: The P. H. Emmett Award AddressG. Ertl — 1980

Cited by

• Heterogeneous Fe3 single-cluster catalyst for ammonia synthesis via an associative mechanismJaume Serra i Barceló — 2018
• CatMAP: A Software Package for Descriptor-Based Microkinetic Mapping of Catalytic TrendsAndrew J. Medford, Chuan Shi, Max J. Hoffmann — 2015
• Ferroelectrics: A pathway to switchable surface chemistry and catalysisArvin Kakekhani, Sohrab Ismail‐Beigi, Eric I. Altman — 2016
• Scaling Relationships for Binding Energies of Transition Metal ComplexesYing Wang, Joseph H. Montoya, Charlie Tsai — 2016
• Metal-Oxygen Bond Ionicity as an Efficient Descriptor for Doped NiOOH Photocatalytic Activity.Jérémie Zaffran, Maytal Caspary Toroker — 2016
• Ferroelectric oxide surface chemistry: water splitting via pyroelectricityArvin Kakekhani, Sohrab Ismail‐Beigi — 2016
• Methane steam reforming rates over Pt, Rh and Ni(111) accounting for H tunneling and for metal lattice vibrationsErnst D. German, Moshe Sheintuch — 2017
• Effect of errors in linear scaling relations and Brønsted–Evans–Polanyi relations on activity and selectivity mapsJonathan E. Sutton, Dionisios G. Vlachos — 2016
• Mechanism of CO2 reduction by H2 on Ru(0 0 0 1) and general selectivity descriptors for late-transition metal catalystsTalin Avanesian, Gabriel S. Gusmão, Phillip Christopher — 2016
• Disentangling Catalytic Activity at Terrace and Step Sites on Selectively Ru-Modified Well-Ordered Pt Surfaces Probed by CO Electro-oxidationManuel J. S. Farias, William Cheuquepán, Giuseppe A. Câmara — 2016
• Theoretical Heterogeneous Catalysis: Scaling Relationships and Computational Catalyst Design.Jeffrey Greeley — 2016
• Virtual Special Issue on Catalysis at the U.S. Department of Energy’s National LaboratoriesMarek Pruski, Aaron D. Sadow, Igor I. Slowing — 2016
• 3d transition metal embedded C2N monolayers as promising single-atom catalysts: A first-principles studyDongwei Ma, Qinggao Wang, Xun-Wang Yan — 2016
• Electronically non-adiabatic influences in surface chemistry and dynamics.Alec M. Wodtke — 2016
• Plasma–catalysis: the known knowns, the known unknowns and the unknown unknownsJ. Christopher Whitehead — 2016
• Analysis of reaction schemes using maximum rates of constituent stepsAli Hussain Motagamwala, James A. Dumesic — 2016
• “Get in Touch and Keep in Contact”: Interface Effect on the Oxygen Reduction Reaction (ORR) Activity for Supported PtNi NanoparticlesGian Giacomo Asara, Lauro Oliver Paz‐Borbón, Francesca Baletto — 2016
• Ru-Cluster-Modified Ni Surface Defects toward Selective Bond Breaking between C−O and C−CHao Chen, Shan He, Xingzhong Cao — 2016
• A DFT investigation of the adsorption of iodine compounds and water in H-, Na-, Ag-, and Cu- mordenite.Siwar Chibani, Mouheb Chebbi, Sébastien Lebègue∥ — 2016
• Surfactant directed Ag1−xNix alloy nanoparticle catalysed synthesis of aromatic azo derivatives from aromatic aminesMukesh Kumar, Kiran Soni, Geeta Devi Yadav — 2016

Related papers

• Dehydrocyclodimerization: III. Dehydrocyclodimerization of butanes over transition metal oxide catalystsS CSICSERY — 1970
• Ligand-free catalytic system for the synthesis of diarylethers over Cu2O/Cu-CNTs as heterogeneous reusable catalystYingpeng Zhang, Ya‐Cong Jiao, Yun‐Shang Yang — 2013
• Carbonyl clusters of transition metals on oxide supports as heterogeneous catalysts for hydrocarbon synthesisБорис Н. Кузнецов, V. I. Kovalchuk — 1995
• Theoretical Study of the Unimolecular Decomposition Mechanism of ChloromethanolShaokun Wang, Qingzhu Zhang, Hua Hou — 2010
• Semiempirical and ab initio transition state calculations for the transformation of N-acetyltetrazoles into corresponding 1,3,4-oxadiazolesBranko S. Jursic, Зоран Здравковски — 1994
• Ab initio calculations relevant to the mechanism of chemical carcinogenesis by N-nitrosamines. Part 7. The nitrosation of amines by nitrosyl chlorideChristopher A. Reynolds, Colin Thomson — 1987
• Theoretical study of degenerate Boulton–Katritzky rearrangements. Semiempirical and ab initio proceduresGianfranco La Manna, Silvestre Buscemi, Nicolò Vivona — 1998
• Understanding the decomposition reaction mechanism of chrysanthemic acid: a computational studyShaaban A. Elroby, Saadullah G. Aziz — 2011
• Theoretical Study of The Reaction of Ketene with Methanimine Using DFT MethodHaydar Mohammad Salim — 2021