High-throughput calculations of catalytic properties of bimetallic alloy surfaces

A comprehensive database of chemical properties on a vast set of transition metal surfaces has the potential to accelerate the discovery of novel catalytic materials for energy and industrial applications. In this data descriptor, we present such an extensive study of chemisorption properties of important adsorbates - e.g., C, O, N, H, S, CHx, OH, NH, and SH - on 2,035 bimetallic alloy surfaces in 5 different stoichiometric ratios, i.e., 0%, 25%, 50%, 75%, and 100%. To our knowledge, it is the first systematic study to compile the adsorption properties of such a well-defined, large chemical space of catalytic interest. We propose that a collection of catalytic properties of this magnitude can assist with the development of machine learning enabled surrogate models in theoretical catalysis research to design robust catalysts with high activity for challenging chemical transformations. This database is made publicly available through the platform www.Catalysis-hub.org for easy retrieval of the data for further scientific analysis.Design Type(s)chemical reaction data analysis objective • modeling and simulation objectiveMeasurement Type(s)Chemical PropertiesTechnology Type(s)digital curationFactor Type(s)purity • ratio • MaterialSample Characteristic(s)Machine-accessible metadata file describing the reported data (ISA-Tab format)

[1]  P. Hohenberg,et al.  Inhomogeneous Electron Gas , 1964 .

[2]  John A. Nelder,et al.  A Simplex Method for Function Minimization , 1965, Comput. J..

[3]  W. Kohn,et al.  Self-Consistent Equations Including Exchange and Correlation Effects , 1965 .

[4]  J. Donohue.  The structures of the elements , 1974 .

[5]  D. G. Pettifor,et al.  A chemical scale for crystal-structure maps , 1984 .

[6]  B S Clausen,et al.  Catalyst design by interpolation in the periodic table: bimetallic ammonia synthesis catalysts. , 2001, Journal of the American Chemical Society.

[7]  Konstantin M. Neyman,et al.  CH3O decomposition on PdZn(111), Pd(111), and Cu(111). A theoretical study. , 2004, Langmuir : the ACS journal of surfaces and colloids.

[8]  J. Nørskov,et al.  Computational high-throughput screening of electrocatalytic materials for hydrogen evolution , 2006, Nature materials.

[9]  Ture R. Munter,et al.  Scaling properties of adsorption energies for hydrogen-containing molecules on transition-metal surfaces. , 2007, Physical review letters.

[10]  Santosh K. Gangwal,et al.  A Review of Recent Literature to Search for an Efficient Catalytic Process for the Conversion of Syngas to Ethanol , 2008 .

[11]  P. Blaha,et al.  Calculation of the lattice constant of solids with semilocal functionals , 2009 .

[12]  J. Prakash,et al.  Understanding the Oxygen Reduction Reaction on Pd-Based Alloys (Pd-M, M=Ni, Co) Surfaces Using Density Functional Theory Calculations , 2009 .

[13]  J. Nørskov,et al.  Towards the computational design of solid catalysts. , 2009, Nature chemistry.

[14]  Thomas Bligaard,et al.  Density functional theory in surface chemistry and catalysis , 2011, Proceedings of the National Academy of Sciences.

[15]  Mark K. Debe,et al.  Electrocatalyst approaches and challenges for automotive fuel cells , 2012, Nature.

[16]  Thomas Bligaard,et al.  Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation , 2012 .

[17]  N. Arıkan,et al.  The first-principles study on Zr3Al and Sc3Al in L12 structure , 2013 .

[18]  Thomas Bligaard,et al.  From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis , 2015 .

[19]  Wei Chen,et al.  FireWorks: a dynamic workflow system designed for high‐throughput applications , 2015, Concurr. Comput. Pract. Exp..

[20]  Thomas Bligaard,et al.  A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals , 2015 .

[21]  R. O. Jones,et al.  Density functional theory: Its origins, rise to prominence, and future , 2015 .

[22]  Joseph H. Montoya,et al.  The Challenge of Electrochemical Ammonia Synthesis: A New Perspective on the Role of Nitrogen Scaling Relations. , 2015, ChemSusChem.

[23]  Yong Wang,et al.  Adsorption of aromatics on the (111) surface of PtM and PtM3 (M = Fe, Ni) alloys , 2015 .

[24]  Guofeng Wang,et al.  First-principles computation of surface segregation in L10 CoPt magnetic nanoparticles , 2016, Journal of physics. Condensed matter : an Institute of Physics journal.

[25]  Jean-Pol Dodelet,et al.  Recent Advances in Electrocatalysts for Oxygen Reduction Reaction. , 2016, Chemical reviews.

[26]  Abdullah M. Asiri,et al.  Recent Progress in Cobalt‐Based Heterogeneous Catalysts for Electrochemical Water Splitting , 2016, Advanced materials.

[27]  U. G. Vej-Hansen,et al.  Tuning the activity of Pt alloy electrocatalysts by means of the lanthanide contraction , 2016, Science.

[28]  Miguel A. L. Marques,et al.  The optimal one dimensional periodic table: a modified Pettifor chemical scale from data mining , 2016 .

[29]  Michael Walter,et al.  The atomic simulation environment-a Python library for working with atoms. , 2017, Journal of physics. Condensed matter : an Institute of Physics journal.

[30]  Stefano de Gironcoli,et al.  Advanced capabilities for materials modelling with Quantum ESPRESSO , 2017, Journal of physics. Condensed matter : an Institute of Physics journal.

[31]  Andrew J. Medford,et al.  Selectivity of Synthesis Gas Conversion to C2+ Oxygenates on fcc(111) Transition-Metal Surfaces , 2018 .

[32]  Jacob R. Boes,et al.  Catalysis-Hub.org, an open electronic structure database for surface reactions , 2019, Scientific Data.

[33]  J. Nørskov,et al.  First principles micro-kinetic model of catalytic non-oxidative dehydrogenation of ethane over close-packed metallic facets , 2019, Journal of Catalysis.

[34]  Jacob R. Boes,et al.  Graph Theory Approach to High-Throughput Surface Adsorption Structure Generation. , 2019, The journal of physical chemistry. A.