Composition Engineering Opens an Avenue towards Efficient and Sustainable Nitrogen Fixation

نویسندگان

چکیده

In this work, we open an avenue toward rational design of potential efficient catalysts for sustainable ammonia synthesis through composition engineering strategy by exploiting the synergistic effects among active sites as exemplified diatomic metals anchored graphdiyne via combination hierarchical high‐throughput screening, first‐principles calculations, and molecular dynamics simulations. Totally 43 highly feature ultralow onset potentials (|U | ≤ 0.40 V) with Rh‐Hf Rh‐Ta showing negligible 0 −0.04 V, respectively. Extremely high catalytic activities can be ascribed to effects. When forming heteronuclears, combinations relatively weak (such Rh) strong Hf or Ta) components usually lead optimal strengths adsorption Gibbs free energies reaction intermediates. The origin mediate d ‐band centers Rh‐Ta, which intermediates, thereby bringing activities. Our work provides a new general architecture not only electrocatalytic nitrogen reduction (eNRR) but also other important reactions. We expect that our will boost both experimental theoretical efforts in direction.

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ژورنال

عنوان ژورنال: Energy & environmental materials

سال: 2023

ISSN: ['2575-0348', '2575-0356']

DOI: https://doi.org/10.1002/eem2.12600