Toward artificial intelligence in catalysis

被引:79
作者
Li, Zheng [1 ]
Wang, Siwen [1 ]
Xin, Hongliang [1 ]
机构
[1] Virginia Polytech Inst & State Univ, Dept Chem Engn, Blacksburg, VA 24061 USA
来源
NATURE CATALYSIS | 2018年 / 1卷 / 09期
关键词
DESIGN;
D O I
10.1038/s41929-018-0150-1
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Typically, catalysts are discovered through trial and error coupled with chemical intuition. Now, an automatic machine-learning framework has been developed that can guide itself to find intermetallic surfaces with desired catalytic properties.
引用
收藏
页码:641 / 642
页数:2
相关论文
共 12 条
  • [1] Scaling properties of adsorption energies for hydrogen-containing molecules on transition-metal surfaces
    Abild-Pedersen, F.
    Greeley, J.
    Studt, F.
    Rossmeisl, J.
    Munter, T. R.
    Moses, P. G.
    Skulason, E.
    Bligaard, T.
    Norskov, J. K.
    [J]. PHYSICAL REVIEW LETTERS, 2007, 99 (01)
  • [2] Curtarolo S, 2013, NAT MATER, V12, P191, DOI [10.1038/NMAT3568, 10.1038/nmat3568]
  • [3] Machine learning for heterogeneous catalyst design and discovery
    Goldsmith, Bryan R.
    Esterhuizen, Jacques
    Liu, Jin-Xun
    Bartel, Christopher J.
    Sutton, Christopher
    [J]. AICHE JOURNAL, 2018, 64 (07) : 2311 - 2323
  • [4] Machine learning in catalysis
    Kitchin, John R.
    [J]. NATURE CATALYSIS, 2018, 1 (04): : 230 - 232
  • [5] High-throughput screening of bimetallic catalysts enabled by machine learning
    Li, Zheng
    Wang, Siwen
    Chin, Wei Shan
    Achenie, Luke E.
    Xin, Hongliang
    [J]. JOURNAL OF MATERIALS CHEMISTRY A, 2017, 5 (46) : 24131 - 24138
  • [6] Extracting Knowledge from Data through Catalysis Informatics
    Medford, Andrew J.
    Kunz, M. Ross
    Ewing, Sarah M.
    Borders, Tammie
    Fushimi, Rebecca
    [J]. ACS CATALYSIS, 2018, 8 (08): : 7403 - 7429
  • [7] Assessing the reliability of calculated catalytic ammonia synthesis rates
    Medford, Andrew J.
    Wellendorff, Jess
    Vojvodic, Aleksandra
    Studt, Felix
    Abild-Pedersen, Frank
    Jacobsen, Karsten W.
    Bligaard, Thomas
    Norskov, Jens K.
    [J]. SCIENCE, 2014, 345 (6193) : 197 - 200
  • [8] Olson R. S., 2016, P GENETIC EVOL COMPU, V2016, P485
  • [9] Python']Python Materials Genomics (pymatgen): A robust, open-source python']python library for materials analysis
    Ong, Shyue Ping
    Richards, William Davidson
    Jain, Anubhav
    Hautier, Geoffroy
    Kocher, Michael
    Cholia, Shreyas
    Gunter, Dan
    Chevrier, Vincent L.
    Persson, Kristin A.
    Ceder, Gerbrand
    [J]. COMPUTATIONAL MATERIALS SCIENCE, 2013, 68 : 314 - 319
  • [10] Activity Descriptors for CO2 Electroreduction to Methane on Transition-Metal Catalysts
    Peterson, Andrew A.
    Norskov, Jens K.
    [J]. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2012, 3 (02): : 251 - 258