Bayesian-optimization-based design of highly active and stable Fe–Cu/SSZ-13 catalysts for the selective catalytic reduction of NOx with NH3

IF 3.4 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Reaction Chemistry & Engineering Pub Date : 2024-08-28 DOI:10.1039/D4RE00327F
Sanha Lim, Hwangho Lee, Hyun Sub Kim, Jun Seop Shin, Jong Min Lee and Do Heui Kim
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Abstract

Catalysts for the selective catalytic reduction of nitrogen oxides (NOx) with NH3 are currently limited by low activity at low temperatures and deactivation under hydrothermal conditions. Herein, we developed a highly active and hydrothermally stable zeolite-based catalyst, Fe–Cu/SSZ-13, using Bayesian optimization (BO). An initial surrogate BO model was constructed and used to identify the optimal Cu and Fe composition through iterative experiments. At each step, the next candidate which optimized the objective function and maximized the acquisition function was selected. The optimized catalyst comprised 2.0 wt% Cu and 2.0 wt% Fe in SSZ-13 zeolite, which was prepared by an incipient wetness impregnation. This catalyst achieved 95.8% NOx conversion at 250 °C and excellent hydrothermal stability, which outperformed the commercial catalyst. Structural characterization demonstrated that its excellent hydrothermal stability resulted from the effect of optimized loading of Fe co-cation. This study highlights the effectiveness of employing BO to design multicomponent catalysts.

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基于贝叶斯优化方法设计高活性、高稳定性的 Fe-Cu/SSZ-13 催化剂,用于选择性催化还原氮氧化物与 NH3
用 NH3 选择性催化还原氮氧化物(NOx)的催化剂目前受限于低温下的低活性和水热条件下的失活。在此,我们利用贝叶斯优化(BO)技术开发了一种高活性、水热稳定的沸石基催化剂--Fe-Cu/SSZ-13。通过迭代实验,我们构建了一个初始的贝叶斯优化模型,并利用该模型确定了最佳的铜和铁组成。每一步都会选择目标函数最优化和获取函数最大化的下一个候选者。优化后的催化剂在 SSZ-13 沸石中含有 2.0 wt% 的铜和 2.0 wt% 的铁,SSZ-13 沸石是通过初湿浸渍法制备的。该催化剂在 250 °C 时的氮氧化物转化率达到 95.8%,并具有优异的水热稳定性,优于商用催化剂。结构表征表明,其优异的水热稳定性源于优化的铁共阳离子负载量的影响。这项研究强调了利用 BO 设计多组分催化剂的有效性。
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来源期刊
Reaction Chemistry & Engineering
Reaction Chemistry & Engineering Chemistry-Chemistry (miscellaneous)
CiteScore
6.60
自引率
7.70%
发文量
227
期刊介绍: Reaction Chemistry & Engineering is a new journal reporting cutting edge research into all aspects of making molecules for the benefit of fundamental research, applied processes and wider society. From fundamental, molecular-level chemistry to large scale chemical production, Reaction Chemistry & Engineering brings together communities of chemists and chemical engineers working to ensure the crucial role of reaction chemistry in today’s world.
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