The Loss of Interfacial Water-Adsorbate Hydrogen Bond Connectivity Position Surface-Active Hydrogen as a Crucial Intermediate to Enhance Nitrate Reduction Reaction
Xiamen University · Collaborative Innovation Center of Chemistry for Energy Materials · +2 more institutions
Abstract
The electrochemical nitrate reduction reaction (NO3RR) offers a promising solution for remediating nitrate-polluted wastewater while enabling the sustainable production of ammonia. The control strategy of surface-active hydrogen (*H) is extensively employed to enhance the kinetics of the NO3RR, but atomic understanding lags far behind the experimental observations. Here, we decipher the cation-water-adsorbate interactions in regulating the NO3RR kinetics at the Cu (111) electrode/electrolyte interface using AIMD simulations with a slow-growth approach. We demonstrate that the key oxygen-containing intermediates of the NO3RR (e.g., *NO, *NO2, and *NO3) will stably coordinate with the cations, impeding their…
Citation impact
- FWCI
- 11.51
- Percentile
- 100%
- References
- 70
Authors
6- SZShisheng ZhengCorresponding
Xiamen University, Collaborative Innovation Center of Chemistry for Energy Materials
- XYXinzhe Yang
Peking University
- ZSZhong-Zhang Shi
Xiamen University, Collaborative Innovation Center of Chemistry for Energy Materials
- HDHaowen Ding
Peking University
- FPFeng PanCorresponding
Peking University
Topics & keywords
- Chemistry
- Hydrogen
- Nitrate
- Hydrogen bond
- Photochemistry
- Reduction (mathematics)
- Inorganic chemistry
- Molecule
- Clean water and sanitation