DOE OSTI · 3021980
Ammonia Synthesis under Ambient Conditions: Insights into Water–Nitrogen–Magnetite Interfaces
Abstract
New routes for transforming nitrogen into ammonia at ambient conditions would be a milestone toward an energy efficient and economically attractive production route in comparison to the traditional Haber-Bosch process. Recently, the synthesis of ammonia from water and nitrogen at room temperature and atmospheric pressure has been reported to be catalyzed by Fe 3 O 4 at the air-water interface. By integrating ambient pressure X-ray photoelectron spectroscopy and ab initio molecular dynamics and free energy calculations, we investigate the underlying thermodynamic mechanisms governing ammonia and hydrazine formation at the water-Fe 3 O 4 -nanoparticle interface. Here, we find that, unlike pure Fe 3 O 4 where N 2 can only interact with a limited number of Fe sites, hydroxylated species introduce large and diverse adsorption geometries where N 2 can bind through either Fe sites or Fe-OH groups, each of which are capable of independently facilitating proton-coupled electron transfer.
Keep this discovery
Explore connections, maps & timelines
Chandy, Sruthy K. [University of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)] (ORCID:000000021061647X), Lopez Luna, Mauricio [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)], Rustad, Nykita Z. [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). Advanced Light Source (ALS)], Zakaria, Isaac N. [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). Advanced Light Source (ALS); University of California, Berkeley, CA (United States)] (ORCID:0000000189901785), Siebert, Andreas [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)], Devlin, Shane [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). Advanced Light Source (ALS); University of Nevada, Las Vegas, NV (United States)] (ORCID:0000000331895073), Li, Wan-Lu [University of California, San Diego, CA (United States)] (ORCID:0000000300980670), Blum, Monika [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)] (ORCID:0000000229189092), Head-Gordon, Teresa [University of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)] (ORCID:0000000300258987). 2025-07-01. Ammonia Synthesis under Ambient Conditions: Insights into Water–Nitrogen–Magnetite Interfaces. https://doi.org/10.1021/jacs.5c04852
Cite the original work for its findings. Save a collection to share your selection of sources.