期刊
ACS CATALYSIS
卷 11, 期 11, 页码 6596-6601出版社
AMER CHEMICAL SOC
DOI: 10.1021/acscatal.1c01128
关键词
classification; N-2 reduction; CO2 reduction; CO reduction; electrochemistry; electrocatalysis; density functional theory
资金
- Danish National Research Foundation Centers of Excellence, The Center for High Entropy Alloys Catalysis [DNRF149]
- European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme [866402]
The study explores the catalyst space for N-2 reduction reaction under different conditions, revealing the challenge of achieving selective N-2 reduction without producing H-2 under standard conditions.
The Haber-Bosch process conventionally reduces N-2 to ammonia at 200 bar and 500 degrees C. Under ambient conditions, i.e., room temperature and ambient pressure, N-2 can be converted into ammonia by the nitrogenase molecule and lithium-containing solid electrodes in nonaqueous media. In this work, we explore the catalyst space for the N-2 reduction reaction under ambient conditions. We describe N-2 reduction on the basis of the *N-2 binding energy versus the *H binding energy; we find that under standard conditions, no catalyst can bind and reduce *N-2 without producing H-2. We show why a selective catalyst for N-2 reduction will also likely be selective for CO2 reduction, but N-2 reduction is intrinsically more challenging than CO2 reduction. Only by modulating the reaction pathway, like nitrogenase, or by tuning chemical potentials, like the Haber-Bosch and the Li-mediated process, N-2 can be reduced.
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