Keywords
Coordination Structure
Adsorption Energetics
Selectivity
Operando Evidence
Durability
Abstract
Research spanning electrocatalytic active-site design increasingly joins methods that were developed for different objects and decisions. Here, chalcogenide-anion regulation of Ni2Mo6Te8 stability and nitrate-to-ammonia selectivity is compared with cooperative atomically dispersed Fe-N4 and Sn-Nx coordination sites for oxygen reduction to determine which claims can travel across those boundaries and which remain context dependent. A structured reading of two target studies and 12 verified companion references is conducted across five lenses: coordination structure, adsorption energetics, selectivity, operando evidence, durability. Emphasis is placed on the provenance of evidence, the comparability of baselines, and the consequences of alternative explanations. Comparison reveals recurring trade-offs among coordination structure, adsorption energetics, and selectivity. These trade-offs do not support a universal ranking; instead, they identify the operating envelope within which each method remains credible and the perturbations most likely to expose fragile conclusions. The resulting framework supports reproducible comparison while preserving differences between study designs, and it identifies concrete points at which transfer claims should be narrowed or retested.
References
Xia, F., Li, B., Liu, Y., Tan, H., An, B., Gao, S., Marks, T. J., & Cheng, Y. (2024). Critical Roles of Chalcogenide Anion on Strengthening Stability of Ni2Mo6Te8 for Almost Exclusive Electrocatalysts Nitrate to Ammonia Conversion. Advanced Functional Materials, 34(14), 2312079.
Xia, F., Li, B., An, B., Zachman, M. J., Xie, X., Liu, Y., Xu, S., Saha, S., Wu, Q., Gao, S., Abdul Razak, I. B., Brown, D. E., Ramani, V., Wang, R., Marks, T. J., Shao, Y., & Cheng, Y. (2024). Cooperative Atomically Dispersed Fe–N4 and Sn–Nx Moieties for Durable and More Active Oxygen Electroreduction in Fuel Cells. Journal of the American Chemical Society, 146(49), 33569-33578. https://doi.org/10.1021/jacs.4c11121
Zhao, X., Geng, Q., Dong, F., Zhao, K., Chen, S., Yu, H., et al. (2023). Boosting the selectivity and efficiency of nitrate reduction to ammonia with a single-atom Cu electrocatalyst. Chemical Engineering Journal, 466, 143314. https://doi.org/10.1016/j.cej.2023.143314
Yin, S., & Wang, Y. (2025). Single-Atom Catalysts for Electrochemical Nitrate Reduction to Ammonia: Rational Design, Mechanistic Insights, and System Perspectives. Catalysts, 15(11), 1084. https://doi.org/10.3390/catal15111084
Niu, Z., & Wang, G. (2025). Rational electrocatalyst design for selective nitrate reduction to ammonia. Chemical Physics Reviews, 6(1). https://doi.org/10.1063/5.0230248
Mo, Z., Mu, J., & Liu, B. (2024). Transition metal single-atom electrocatalytic reduction catalyst for nitrate to ammonia. Journal of Electroanalytical Chemistry, 969, 118533. https://doi.org/10.1016/j.jelechem.2024.118533
Chen, X., Ji, X., & Kou, J. (2023). Rational design of iron single-atom catalysts for electrochemical nitrate reduction to produce ammonia. Discover Chemical Engineering, 3(1). https://doi.org/10.1007/s43938-023-00038-1
Liu, G., & Hao, C. (2025). Theoretical Calculations on Hexagonal-Boron-Nitride-(h-BN)-Supported Single-Atom Cu for the Reduction of Nitrate to Ammonia. Molecules, 30(24), 4700. https://doi.org/10.3390/molecules30244700
Rivera, D., Gupta, S., & Muhich, C. L. (2024). (Invited) Fundamentals of Single Atom Alloy Catalysts for Electrochemical Nitrate Reduction to Ammonia. ECS Meeting Abstracts, MA2024-01(39), 2316-2316. https://doi.org/10.1149/ma2024-01392316mtgabs
Yang, D., Li, Y., & Han, G. (2021). Single-atom Fe-N-G as an efficient electrocatalyst for oxygen reduction reaction. Journal of Electroanalytical Chemistry, 892, 115271. https://doi.org/10.1016/j.jelechem.2021.115271
Chao, G., Wang, J., Zong, W., Fan, W., Xue, T., Zhang, L., et al. (2024). Single‐atom catalysts for electrocatalytic nitrate reduction into ammonia. Nanotechnology, 35(43), 432001. https://doi.org/10.1088/1361-6528/ad64d9
Yin, H., Peng, Y., & Li, J. (2023). Electrocatalytic Reduction of Nitrate to Ammonia via a Au/Cu Single Atom Alloy Catalyst. Environmental Science & Technology, 57(8), 3134-3144. https://doi.org/10.1021/acs.est.2c07968
Zhao, M., Gan, G., & Zhang, Q. (2022). Different Bonding Defects on Dual‐Metal Single‐Atom Electrocatalyst CoZnN 6 (OH) for Oxygen Reduction Reaction. ChemPhysChem, 23(8). https://doi.org/10.1002/cphc.202100902
Yan, J., Xu, H., Chang, L., Lin, A., & Cheng, D. (2022). Revealing the pH-dependent mechanism of nitrate electrochemical reduction to ammonia on single-atom catalysts. Nanoscale, 14(41), 15422-15431. https://doi.org/10.1039/d2nr02545k