Identification of Pt-based catalysts for propane dehydrogenation via a probability analysis† †Electronic supplementary information (ESI) available: Calculation details. See DOI: 10.1039/c8sc00802g
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[1] Samuel A. Assefa,et al. SURF: improving classifiers in production by learning from busy and noisy end users , 2020, ICAIF.
[2] Fuat E. Celik,et al. Effect of Tin Coverage on Selectivity for Ethane Dehydrogenation over Platinum-Tin Alloys , 2016 .
[3] Tejs Vegge,et al. Identifying systematic DFT errors in catalytic reactions , 2015 .
[4] Xinggui Zhou,et al. Size-Dependent Reaction Mechanism and Kinetics for Propane Dehydrogenation over Pt Catalysts , 2015 .
[5] Jinlong Gong,et al. Molecular understandings on the activation of light hydrocarbons over heterogeneous catalysts , 2015, Chemical science.
[6] Xinggui Zhou,et al. Tuning selectivity and stability in propane dehydrogenation by shaping Pt particles: A combined experimental and DFT study , 2014 .
[7] Lidong Li,et al. Sn surface-enriched Pt-Sn bimetallic nanoparticles as a selective and stable catalyst for propane dehydrogenation , 2014 .
[8] J. Greeley,et al. First-principles analysis of defect-mediated Li adsorption on graphene. , 2014, ACS applied materials & interfaces.
[9] B. Weckhuysen,et al. Catalytic dehydrogenation of light alkanes on metals and metal oxides. , 2014, Chemical reviews.
[10] Shuirong Li,et al. Propane dehydrogenation over Pt-Cu bimetallic catalysts: the nature of coke deposition and the role of copper. , 2014, Nanoscale.
[11] Thomas Bligaard,et al. Assessing the reliability of calculated catalytic ammonia synthesis rates , 2014, Science.
[12] K. Honkala,et al. Selectivity in propene dehydrogenation on Pt and Pt3Sn surfaces from first principles , 2013 .
[13] Jens K Nørskov,et al. Investigation of Catalytic Finite-Size-Effects of Platinum Metal Clusters. , 2013, The journal of physical chemistry letters.
[14] Thomas Bligaard,et al. Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation , 2012 .
[15] Xinggui Zhou,et al. First-Principles Calculations of Propane Dehydrogenation over PtSn Catalysts , 2012 .
[16] M. Chi,et al. Novel Pt/Mg(In)(Al)O catalysts for ethane and propane dehydrogenation , 2011 .
[17] K. Honkala,et al. Density Functional Theory Study on Propane and Propene Adsorption on Pt(111) and PtSn Alloy Surfaces , 2011 .
[18] Xinggui Zhou,et al. DFT study of propane dehydrogenation on Pt catalyst: effects of step sites. , 2011, Physical chemistry chemical physics : PCCP.
[19] V. Galvita,et al. Catalyst performance of novel Pt/Mg(Ga)(Al)O catalysts for alkane dehydrogenation , 2010 .
[20] A. Ballarini,et al. n-Butane dehydrogenation on Pt, PtSn and PtGe supported on γ-Al2O3 deposited on spheres of α-Al2O3 by washcoating , 2010 .
[21] V. Galvita,et al. Ethane dehydrogenation on Pt/Mg(Al)O and PtSn/Mg(Al)O catalysts , 2010 .
[22] Matthew Neurock,et al. Reactivity theory of transition-metal surfaces: a Brønsted-Evans-Polanyi linear activation energy-free-energy analysis. , 2010, Chemical reviews.
[23] A S Bondarenko,et al. Alloys of platinum and early transition metals as oxygen reduction electrocatalysts. , 2009, Nature chemistry.
[24] A. Andreasen,et al. Degree of rate control: how much the energies of intermediates and transition states control rates. , 2009, Journal of the American Chemical Society.
[25] G. Henkelman,et al. A grid-based Bader analysis algorithm without lattice bias , 2009, Journal of physics. Condensed matter : an Institute of Physics journal.
[26] N. Rösch,et al. Size-Dependence of Adsorption Properties of Metal Nanoparticles: A Density Functional Study on Palladium Nanoclusters , 2008 .
[27] Thomas Bligaard,et al. Identification of Non-Precious Metal Alloy Catalysts for Selective Hydrogenation of Acetylene , 2008, Science.
[28] Ture R. Munter,et al. Scaling properties of adsorption energies for hydrogen-containing molecules on transition-metal surfaces. , 2007, Physical review letters.
[29] J. Nørskov,et al. Computational high-throughput screening of electrocatalytic materials for hydrogen evolution , 2006, Nature materials.
[30] Jens K Nørskov,et al. Changing the activity of electrocatalysts for oxygen reduction by tuning the surface electronic structure. , 2006, Angewandte Chemie.
[31] B. Weckhuysen,et al. Mechanistic Insight in the Ethane Dehydrogenation Reaction over Cr/Al2O3 Catalysts , 2005 .
[32] J. Sethna,et al. Bayesian error estimation in density-functional theory. , 2005, Physical review letters.
[33] G. Henkelman,et al. A climbing image nudged elastic band method for finding saddle points and minimum energy paths , 2000 .
[34] J. Dumesic,et al. Selective dehydrogenation of isobutane over supported Pt/Sn catalysts , 2000 .
[35] G. Henkelman,et al. A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives , 1999 .
[36] G. Kresse,et al. From ultrasoft pseudopotentials to the projector augmented-wave method , 1999 .
[37] M. Schmal,et al. Characterization and Catalytic Activity of Bimetallic Pt-In/Al2O3and Pt-Sn/Al2O3Catalysts , 1998 .
[38] J. Dumesic,et al. Kinetic Studies of Isobutane Dehydrogenation and Isobutene Hydrogenation over Pt/Sn-Based Catalysts , 1998 .
[39] Scheffler,et al. GaAs equilibrium crystal shape from first principles. , 1996, Physical review. B, Condensed matter.
[40] G. Kresse,et al. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set , 1996 .
[41] Charles T. Campbell,et al. Future Directions and Industrial Perspectives Micro- and macro-kinetics: Their relationship in heterogeneous catalysis , 1994 .
[42] Hafner,et al. Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium. , 1994, Physical review. B, Condensed matter.
[43] H. Monkhorst,et al. SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS , 1976 .
[44] F. Ribeiro,et al. Importance of metal-oxide interfaces in heterogeneous catalysis: A combined DFT, microkinetic, and experimental study of water-gas shift on Au/MgO , 2017 .
[45] W. Marsden. I and J , 2012 .