Machine Learning Accelerated Screening Advanced Single-Atom Anchored MXenes Electrocatalyst for Nitrogen Fixation

Electrochemical nitrogen reduction reaction (NRR) has garnered significant attention as an alternative to the energy-intensive Haber–Bosch process. However, the vast search space for electrocatalysts and unclear structure–activity relationships limit the rational design of electrocatalysts for NRR....

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Bibliographic Details
Main Author:	Gaobo Lin (6373349) (author)
Other Authors:	Teng Guo (7521701) (author), Wenwen Lin (2346076) (author), Haoan Fan (11059478) (author), Lei Guo (36221) (author), Zhenyu Zhang (384880) (author), Bolong Li (5601584) (author), Jianghao Wang (2880743) (author), Huiping Ji (17400865) (author), Weiyu Song (1351842) (author), Jie Fu (478672) (author)
Published:	2025
Subjects:	Biophysics Biochemistry Biotechnology Marine Biology Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified Information Systems not elsewhere classified vast search space superior faradaic efficiency strong atomic interactions identified four top garnered significant attention future catalyst design effective intrinsic descriptor targeting nrr performance 10 synthesized mxene >< sub >< 2 </ sub >< sub rational design descriptor revealed ></ sub validated experimentally throughput screening supported single smooth reaction single atom screened mo performing catalysts nrr mechanism machine learning h π g </ electron transfer e </ dimensional material depth study deeper understanding coordinating atoms catalytic processes atom catalysts also offer achieve high accelerate high 7 %. 3146 mxene
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Machine Learning Accelerated Screening Advanced Single-Atom Anchored MXenes Electrocatalyst for Nitrogen Fixation

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