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composition engineering Opens an Avenue Toward Efficient and Sustainable Nitrogen Fixation

Energy & Environmental Materials 2024年第1期7卷 313-325页

作者： Xiaolin Wang Liming Yang Key Laboratory of Material Chemistry for Energy Conversion and Storage Ministry of EducationWuhan 430074China Hubei Key Laboratory of Materials Chemistry and Service Failure Wuhan 430074China Hubei Key Laboratory of Bioinorganic Chemistry and Materia Medica Wuhan 430074China Hubei engineering Research Center for Biomaterials and Medical Protective Materials Wuhan 430074China School of Chemistry and Chemical engineering Huazhong University of Science and TechnologyWuhan 430074China

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 the active sites as exemplified by diatomic metals anchored graphdiyne via the combination of hierarchical high-throughput screening,first-principles calculations,and molecular dynamics *** 43 highly efficient catalysts feature ultralow onset potentials(|U_(onset)|≤0.40 V)with Rh-Hf and Rh-Ta showing negligible onset potentials of 0 and-0.04 V,*** high catalytic activities of Rh-Hf and Rh-Ta can be ascribed to the synergistic *** forming heteronuclears,the combinations of relatively weak(such as Rh)and relatively strong(such as Hf or Ta)components usually lead to the optimal strengths of adsorption Gibbs free energies of reaction *** origin can be ascribed to the mediate d-band centers of Rh-Hf and Rh-Ta,which lead to the optimal adsorption strengths of intermediates,thereby bringing the high catalytic *** work provides a new and general strategy toward the architecture of highly efficient catalysts not only for electrocatalytic nitrogen reduction reaction(eNRR)but also for other important *** expect that our work will boost both experimental and theoretical efforts in this direction.

关键词： composition engineering strategy diatomic catalysts electrocatalytic nitrogen reduction reaction first-principles calculations graphdiyne hierarchical high-throughput screening synergistic effects

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