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Xingshuai Lv, Wei Wei, Baibiao Huang, Ying Dai, Thomas Frauenheim
Great enthusiasm in single-atom catalysts (SACs) for the nitrogen reduction reaction (NRR) has been aroused by the discovery of metal–N x as a promising catalytic center. However, the poor activity and low selectivity of available SACs are far away from the industrial requirement. Through the first-principles high-throughput screening, we find that Fe–Fe distributed on graphite carbon nitride (Fe 2 / g -CN) can manipulate the binding strength of the target reaction species (compromises the ability to adsorb N 2 H and NH 2 ), therefore achieving the best NRR performance among 23 transition metal (TM) centers. Our results show that Fe 2 / g -CN achieves a high theoretical Faradaic efficiency of 100% and, impressively, the lowest limiting potential of −0.13 V. Particularly, multiple-level descriptors shed light on the origin of NRR activity, achieving a fast prescreening among various candidates. Our predictions not only accelerate discovery of catalysts for ammonia synthesis but also contribute to further elucidate the structure–performance correlations.
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Lv, X., Wei, W., Huang, B., Dai, Y., & Frauenheim, T. (2021). High-Throughput Screening of Synergistic Transition Metal Dual-Atom Catalysts for Efficient Nitrogen Fixation. Nano Letters, 21(4), 1871–1878. https://doi.org/10.1021/acs.nanolett.0c05080
Lv, Xingshuai, et al. "High-Throughput Screening of Synergistic Transition Metal Dual-Atom Catalysts for Efficient Nitrogen Fixation." Nano Letters, vol. 21, no. 4, 2021, pp. 1871–1878, https://doi.org/10.1021/acs.nanolett.0c05080.
Lv, Xingshuai, Wei Wei, Baibiao Huang, Ying Dai, and Thomas Frauenheim. "High-Throughput Screening of Synergistic Transition Metal Dual-Atom Catalysts for Efficient Nitrogen Fixation." Nano Letters 21, no. 4 (2021): 1871–1878. https://doi.org/10.1021/acs.nanolett.0c05080.
Lv X., Wei W., Huang B. [и др.] High-Throughput Screening of Synergistic Transition Metal Dual-Atom Catalysts for Efficient Nitrogen Fixation // Nano Letters. — 2021. — Vol. 21, № 4. — P. 1871–1878. — URL: https://doi.org/10.1021/acs.nanolett.0c05080
@article{lv2021highthroughput,
title = {{High-Throughput Screening of Synergistic Transition Metal Dual-Atom Catalysts for Efficient Nitrogen Fixation}},
author = {Xingshuai Lv and Wei Wei and Baibiao Huang and Ying Dai and Thomas Frauenheim},
journal = {Nano Letters},
year = {2021},
volume = {21},
number = {4},
pages = {1871--1878},
doi = {10.1021/acs.nanolett.0c05080},
url = {https://doi.org/10.1021/acs.nanolett.0c05080}
}TY - JOUR AU - Lv, Xingshuai AU - Wei, Wei AU - Huang, Baibiao AU - Dai, Ying AU - Frauenheim, Thomas TI - High-Throughput Screening of Synergistic Transition Metal Dual-Atom Catalysts for Efficient Nitrogen Fixation JO - Nano Letters VL - 21 IS - 4 SP - 1871 EP - 1878 PY - 2021 DA - 2021/02/15 DO - 10.1021/acs.nanolett.0c05080 UR - https://doi.org/10.1021/acs.nanolett.0c05080 ER -
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