Supervised Machine-Learning-Based Determination of Three-Dimensional Structure of Metallic Nanoparticles

Timoshenko, Janis; Lu, Deyu; Lin, Yuewei; Frenkel, Anatoly I.

doi:10.1021/acs.jpclett.7b02364

Title: Supervised Machine-Learning-Based Determination of Three-Dimensional Structure of Metallic Nanoparticles

Journal Article · Fri Sep 29 00:00:00 EDT 2017 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.7b02364· OSTI ID:1395675

Timoshenko, Janis ^[1]; Lu, Deyu ^[2];

^[2];

^[3]

Stony Brook Univ., Stony Brook, NY (United States)
Brookhaven National Lab. (BNL), Upton, NY (United States)
Stony Brook Univ., Stony Brook, NY (United States); Brookhaven National Lab. (BNL), Upton, NY (United States)

Tracking the structure of heterogeneous catalysts under operando conditions remains a challenge due to the lack of experimental techniques that can provide atomic-level information for catalytic metal species. Here we report on the use of X-ray absorption near-edge structure (XANES) spectroscopy and supervised machine learning (SML) for refining the 3D geometry of metal catalysts. SML is used to unravel the hidden relationship between the XANES features and catalyst geometry. To train our SML method, we rely on ab initio XANES simulations. Our approach allows one to solve the structure of a metal catalyst from its experimental XANES, as demonstrated here by reconstructing the average size, shape, and morphology of well-defined platinum nanoparticles. This method is applicable to the determination of the nanoparticle structure in operando studies and can be generalized to other nanoscale systems. It also allows on-the-fly XANES analysis and is a promising approach for high-throughput and time-dependent studies.

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Research Organization:: Stony Brook Univ., NY (United States); Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: FG02-03ER15476; SC0012704

OSTI ID:: 1395675

Alternate ID(s):: OSTI ID: 1425047

Report Number(s):: BNL-114511-2017-JAAM

Journal Information:: Journal of Physical Chemistry Letters, Vol. 8, Issue 20; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 174 works

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