DFT-kMC Analysis for Identifying Novel Bimetallic Electrocatalysts for Enhanced NRR Performance by Suppressing HER at Ambient Conditions Via Active-Site Separation
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Lee, C. H., Pahari, S., Sitapure, N., Barteau, M. A., & Kwon, J.
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Lee, Chi Ho||Pahari, Silabrata||Sitapure, Niranjan||Barteau, Mark A||Kwon, Joseph Sang-Il
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Active Site Separation
Density Functional Theory
Her
Kinetic Monte Carlo
Nrr
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http://dx.doi.org/10.1021/acscatal.2c04797