Understanding the C H activation of methane over single‐atom alloy catalysts by density functional theory calculations
暂无分享,去创建一个
[1] Peter S. Rice,et al. Understanding and tackling the activity and selectivity issues for methane to methanol using single atom alloys. , 2022, Chemical communications.
[2] M. Fan,et al. Ethane dehydrogenation over the single-atom alloy catalysts: Screening out the excellent catalyst with the dual descriptors , 2021 .
[3] Shaobin Wang,et al. Recent progress in single-atom alloys: Synthesis, properties, and applications in environmental catalysis. , 2021, Journal of hazardous materials.
[4] Mohammed J. Islam,et al. PdCu single atom alloys supported on alumina for the selective hydrogenation of furfural , 2021 .
[5] F. Lou,et al. Single transition metal atom embedded antimonene monolayers as efficient trifunctional electrocatalysts for the HER, OER and ORR: a density functional theory study. , 2021, Nanoscale.
[6] Jinlong Gong,et al. Origin of Performances of Pt/Cu Single-Atom Alloy Catalysts for Propane Dehydrogenation , 2021, The Journal of Physical Chemistry C.
[7] P. Sautet,et al. Formation of a Ti-Cu(111) single atom alloy: Structure and CO binding. , 2021, The Journal of chemical physics.
[8] D. Tichit,et al. Mapping surface segregation of single-atom Pt dispersed in M surfaces (M = Cu, Ag, Au, Ni, Pd, Co, Rh and Ir) under hydrogen pressure at various temperatures , 2021 .
[9] Chunyong He,et al. A Tensile‐Strained Pt–Rh Single‐Atom Alloy Remarkably Boosts Ethanol Oxidation , 2021, Advanced materials.
[10] Huiyan Yan,et al. Unraveling the catalytically active phase of carbon dioxide hydrogenation to methanol on Zn/Cu alloy: single atom versus small cluster , 2021 .
[11] K. Tomishige,et al. Comprehensive Study on Ni- or Ir-Based Alloy Catalysts in the Hydrogenation of Olefins and Mechanistic Insight , 2021 .
[12] S. H. Mushrif,et al. Novel Nickel-Based Single-Atom Alloy Catalyst for CO2 Conversion Reactions: Computational Screening and Reaction Mechanism Analysis , 2021 .
[13] Xingwang Zhang,et al. High-Throughput Screening of a Single-Atom Alloy for Electroreduction of Dinitrogen to Ammonia. , 2021, ACS applied materials & interfaces.
[14] Jihong Yu,et al. Single-atom alloy catalysts: structural analysis, electronic properties and catalytic activities. , 2020, Chemical Society reviews.
[15] P. Ma,et al. CO oxidation on Ni-based single-atom alloys surfaces , 2020 .
[16] M. Stamatakis,et al. Controlling Hydrocarbon (De)Hydrogenation Pathways with Bifunctional PtCu Single-Atom Alloys. , 2020, The journal of physical chemistry letters.
[17] G. Giannakakis,et al. Single-Atom Alloy Catalysis. , 2020, Chemical reviews.
[18] Chuanmin Ding,et al. Adsorption of Pd on the Cu(1 1 1) surface and its catalysis of methane partial oxidation: A density functional theory study , 2020 .
[19] S. Levchenko,et al. Single-atom alloy catalysts designed by first-principles calculations and artificial intelligence , 2020, Nature Communications.
[20] Chuanmin Ding,et al. Theoretical research on a coke-resistant catalyst for the partial oxidation of methane: Pt/Cu single-atom alloys , 2020 .
[21] Dayne F. Swearer,et al. Light-driven methane dry reforming with single atomic site antenna-reactor plasmonic photocatalysts , 2020 .
[22] M. Stamatakis,et al. Efficient and selective carbon-carbon coupling on coke-resistant PdAu single-atom alloys. , 2019, Chemical communications.
[23] E. Sykes,et al. Atomic-Scale Surface Structure and CO Tolerance of NiCu Single-Atom Alloys , 2019, The Journal of Physical Chemistry C.
[24] Yang Zhao,et al. Pt/Pd Single-Atom Alloys as Highly Active Electrochemical Catalysts and the Origin of Enhanced Activity , 2019, ACS Catalysis.
[25] Jianmin Lu,et al. Single Atom Alloy Preparation and Applications in Heterogeneous Catalysis , 2019, Chinese Journal of Chemistry.
[26] W. An,et al. Hydrodeoxygenation of phenol over Ni-based bimetallic single-atom surface alloys: mechanism, kinetics and descriptor , 2019, Catalysis Science & Technology.
[27] G. Giannakakis,et al. Single-Atom Alloys as a Reductionist Approach to the Rational Design of Heterogeneous Catalysts. , 2018, Accounts of chemical research.
[28] Matthew T. Darby,et al. Lonely Atoms with Special Gifts: Breaking Linear Scaling Relationships in Heterogeneous Catalysis with Single-Atom Alloys. , 2018, The journal of physical chemistry letters.
[29] M. Flytzani-Stephanopoulos,et al. NiCu single atom alloys catalyze the C H bond activation in the selective non- oxidative ethanol dehydrogenation reaction , 2018, Applied Catalysis B: Environmental.
[30] Matthew T. Darby,et al. Elucidating the Stability and Reactivity of Surface Intermediates on Single-Atom Alloy Catalysts , 2018 .
[31] J. Kitchin,et al. Investigating the Reactivity of Single Atom Alloys Using Density Functional Theory , 2018, Topics in Catalysis.
[32] Matthew T. Darby,et al. Carbon Monoxide Poisoning Resistance and Structural Stability of Single Atom Alloys , 2018, Topics in Catalysis.
[33] Matthew T. Darby,et al. Pt/Cu single-atom alloys as coke-resistant catalysts for efficient C-H activation. , 2018, Nature chemistry.
[34] Jens K Nørskov,et al. Understanding trends in C-H bond activation in heterogeneous catalysis. , 2017, Nature materials.
[35] M. Head‐Gordon,et al. Quantum Mechanical Screening of Single-Atom Bimetallic Alloys for the Selective Reduction of CO2 to C1 Hydrocarbons , 2016 .
[36] E. Sykes,et al. Atomic Scale Surface Structure of Pt/Cu(111) Surface Alloys , 2014 .
[37] M. Cordeiro,et al. Water Dissociation on Bimetallic Surfaces: General Trends , 2012 .
[38] Matthew Neurock,et al. Reactivity theory of transition-metal surfaces: a Brønsted-Evans-Polanyi linear activation energy-free-energy analysis. , 2010, Chemical reviews.
[39] A. Kiejna,et al. Segregation of Cr impurities at bcc iron surfaces: First-principles calculations , 2008 .
[40] Ture R. Munter,et al. Scaling properties of adsorption energies for hydrogen-containing molecules on transition-metal surfaces. , 2007, Physical review letters.
[41] Stefan Grimme,et al. Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction , 2006, J. Comput. Chem..
[42] A. Alavi,et al. Identification of general linear relationships between activation energies and enthalpy changes for dissociation reactions at surfaces. , 2003, Journal of the American Chemical Society.
[43] G. Henkelman,et al. A climbing image nudged elastic band method for finding saddle points and minimum energy paths , 2000 .
[44] G. Henkelman,et al. Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points , 2000 .
[45] A. Ramírez-Solís,et al. AB INITIO STUDY OF THE REACTIONS OF ZN(1S, 3P, AND 1P) WITH SIH4 , 1997 .
[46] Kresse,et al. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.
[47] G. Kresse,et al. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set , 1996 .
[48] Malcolm L. H. Green,et al. Recent advances in the conversion of methane to synthesis gas , 1995 .
[49] Hafner,et al. Ab initio molecular dynamics for open-shell transition metals. , 1993, Physical review. B, Condensed matter.
[50] G. Kramer,et al. Understanding the acid behaviour of zeolites from theory and experiment , 1993, Nature.
[51] John J. Carroll,et al. Reactions of neutral palladium atoms in the gas phase: Formation of stable Pd(alkane) complexes at 300 K , 1993 .
[52] J. Gomes,et al. Catalytic reactions for H2 production on multimetallic surfaces: a review , 2021, Journal of Physics: Energy.