Machine Learning-Driven Discovery of Key Descriptors for CO<sub>2</sub> Activation over Two-Dimensional Transition Metal Carbides and Nitrides.

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第一作者： B Moses,Abraham

第一单位： Department of Chemical Engineering, Indian Institute of Technology Kanpur, Kanpur 208016, India.

作者： B Moses,Abraham ^[1] ; Oriol,Piqué ^[2] ; Mohd Aamir,Khan ^[2] ; Francesc,Viñes ^[1] ; Francesc,Illas ^[3] ; Jayant K,Singh ^[2]

作者单位： Department of Chemical Engineering, Indian Institute of Technology Kanpur, Kanpur 208016, India. ^[1] Departament de Ciència de Materials i Química Física, Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, c/ Martí i Franquès 1-11, Barcelona 08028, Spain. ^[2] Prescience Insilico Private Limited, Bangalore 560049, India. ^[3]

关键词 CO2 activation MXenes density functional calculations descriptors machine learning

DOI 10.1021/acsami.3c02821

PMID 37334697

发布时间 2023-07-05

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