当前位置：
X-MOL 学术
›
Faraday Discuss.
›
论文详情
Our official English website, www.x-mol.net, welcomes your
feedback! (Note: you will need to create a separate account there.)
Why copper catalyzes electrochemical reduction of nitrate to ammonia
Faraday Discussions ( IF 3.3 ) Pub Date : 2022-12-02 , DOI: 10.1039/d2fd00145d Mohammadreza Karamad 1 , Tiago J Goncalves 2 , Santiago Jimenez-Villegas 2 , Ian D Gates 3 , Samira Siahrostami 2
Faraday Discussions ( IF 3.3 ) Pub Date : 2022-12-02 , DOI: 10.1039/d2fd00145d Mohammadreza Karamad 1 , Tiago J Goncalves 2 , Santiago Jimenez-Villegas 2 , Ian D Gates 3 , Samira Siahrostami 2
Affiliation
|
Electrochemical reduction of nitrate (NO3RR) has drawn significant attention in the scientific community as an attractive route for ammonia synthesis as well as alleviating environmental concerns for nitrate pollution. To improve the efficiency of this process, the development of catalyst materials that exhibit high activity and selectivity is of paramount importance. Copper and copper-based catalysts have been widely investigated as potential catalyst materials for this reaction both computationally and experimentally. However, less attention has been paid to understanding the reasons behind such high activity and selectivity. Herein, we use Density Functional Theory (DFT) to identify reactivity descriptors guiding the identification of active catalysts for the NO3RR, establish trends in activity, and explain why copper is the most active and selective transition metal for the NO3RR to ammonia among ten different transition metals, namely Au, Ag, Cu, Pt, Pd, Ni, Ir, Rh, Ru, and Co. Furthermore, we assess NO3RR selectivity by taking into account the competition between the NO3RR and the hydrogen evolution reaction. Finally, we propose various approaches for developing highly active catalyst materials for the NO3RR.
中文翻译：
为什么铜催化硝酸盐电化学还原为氨
硝酸盐的电化学还原（NO 3 RR）作为氨合成的一种有吸引力的途径以及减轻硝酸盐污染的环境问题引起了科学界的广泛关注。为了提高该过程的效率，开发具有高活性和选择性的催化剂材料至关重要。铜和铜基催化剂作为该反应的潜在催化剂材料已在计算和实验上得到了广泛研究。然而，人们很少关注理解如此高活性和选择性背后的原因。在此，我们使用密度泛函理论 (DFT) 来识别反应性描述符，指导识别 NO 3 RR活性催化剂，建立活性趋势，并解释为什么铜是 NO 3 RR 转化为氨时最具活性和选择性的过渡金属十种不同的过渡金属，即 Au、Ag、Cu、Pt、Pd、Ni、Ir、Rh、Ru 和 Co。此外，我们通过考虑 NO 3 RR 与氢之间的竞争来评估NO 3 RR选择性进化反应。最后，我们提出了开发用于NO 3 RR的高活性催化剂材料的各种方法。
更新日期：2022-12-02
中文翻译：
为什么铜催化硝酸盐电化学还原为氨
硝酸盐的电化学还原（NO 3 RR）作为氨合成的一种有吸引力的途径以及减轻硝酸盐污染的环境问题引起了科学界的广泛关注。为了提高该过程的效率，开发具有高活性和选择性的催化剂材料至关重要。铜和铜基催化剂作为该反应的潜在催化剂材料已在计算和实验上得到了广泛研究。然而，人们很少关注理解如此高活性和选择性背后的原因。在此，我们使用密度泛函理论 (DFT) 来识别反应性描述符，指导识别 NO 3 RR活性催化剂，建立活性趋势，并解释为什么铜是 NO 3 RR 转化为氨时最具活性和选择性的过渡金属十种不同的过渡金属，即 Au、Ag、Cu、Pt、Pd、Ni、Ir、Rh、Ru 和 Co。此外，我们通过考虑 NO 3 RR 与氢之间的竞争来评估NO 3 RR选择性进化反应。最后，我们提出了开发用于NO 3 RR的高活性催化剂材料的各种方法。
京公网安备 11010802027423号