Decoupling size and surface effects of intermetallic CuPd nanocrystals for electrocatalytic nitrate reduction to ammonia

Zhang, Liyue; Masood, Zaheer; Gao, Qiang; Kang, Min-chul; Wei, Xiangru; Zhang, Yulu; Guo, Zhanrong; Chen, Yizhen; Ma, Lu; Zhu, Huiyuan; Zhou, Lin; Wang, Bin; Zhang, Sen

doi:10.1016/j.checat.2025.101492

Decoupling size and surface effects of intermetallic CuPd nanocrystals for electrocatalytic nitrate reduction to ammonia

Journal Article · Mon Aug 18 00:00:00 EDT 2025 · Chem Catalysis

DOI:https://doi.org/10.1016/j.checat.2025.101492· OSTI ID:3012583

Zhang, Liyue ^[1]; Masood, Zaheer ^[2]; Gao, Qiang ^[1]; Kang, Min-chul ^[3]; Wei, Xiangru ^[1]; Zhang, Yulu ^[1]; Guo, Zhanrong ^[1]; Chen, Yizhen ^[1]; ^[4]; Zhu, Huiyuan ^[1]; Zhou, Lin ^[5]; Wang, Bin ^[2]; ^[1]

Univ. of Virginia, Charlottesville, VA (United States)
Univ. of Oklahoma, Norman, OK (United States)
Ames Laboratory (AMES), Ames, IA (United States)
Brookhaven National Laboratory (BNL), Upton, NY (United States). National Synchrotron Light Source II (NSLS-II)
Ames Laboratory (AMES), Ames, IA (United States); Iowa State Univ., Ames, IA (United States)

Nitrate pollution poses a major environmental challenge, but its electrochemical conversion to ammonia offers a sustainable waste-to-value solution. Here, in this study, we synthesized monodisperse, size-tunable B2-phase CuPd intermetallic nanocrystals (6–46 nm) and studied their performance in the electrochemical nitrate reduction reaction (eNO₃RR). By using bromide ions to modulate Pd reduction and applying mild annealing, we achieved phase-pure B2 structures across all sizes. Catalytic testing revealed a volcano-like trend in ammonia yield, peaking at 33 nm nanocubes with a rate of 6.97 mol h⁻¹ g⁻¹ at −0.6 V vs. reversible hydrogen electrode (RHE). This optimum reflects a balance between the increased surface area of smaller particles and the enhanced exposure of active (100) facets in larger ones. Theoretical calculations indicated that the B2-CuPd (100) facet is favorable for nitrate adsorption, thereby supporting the high activity of nanocubes. Our results highlight the critical role of tuning both nanoparticle size and surface structure to maximize eNO₃RR efficiency.

View Accepted Manuscript (DOE)

Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: SC0012704; SC0018284; SC0023443

OSTI ID:: 3012583

Report Number(s):: BNL--229312-2026-JAAM

Journal Information:: Chem Catalysis, Journal Name: Chem Catalysis Journal Issue: 12 Vol. 5; ISSN 2667-1093

Publisher:: Cell PressCopyright Statement

Country of Publication:: United States

Language:: English

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36 MATERIALS SCIENCE
ammonia production
electrocatalytic nitrate reduction
intermetallic structure
nanocrystal size
surface facet

Decoupling size and surface effects of intermetallic CuPd nanocrystals for electrocatalytic nitrate reduction to ammonia

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References (54)

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