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Unraveling Adsorbate-Induced Structural Evolution of Iron Carbide Nanoparticles
Published 2025“…For this purpose, we have developed a general procedure that we use to model an experimentally relevant 270-atom Fe<sub>182</sub>C<sub>88</sub> NP using the neural network-assisted stochastic surface walk global optimization algorithm (SSW-NN). Once generated, the Fe<sub>182</sub>C<sub>88</sub> NP active sites and particle morphology are thoroughly characterized before the effects of syngas adsorbate interactions are explored by using DFT and molecular dynamics simulations. …”