The direct conversion of syngas to ethanol faces challenges due to catalyst inefficiencies and low ethanol yield. Bulk alloys with an appropriate atomic ratio can exhibit excellent catalytic performance. In this work, a series of RhNi(111) with different Rh/Ni ratios was rationally designed, and the ethanol preparation from syngas was explored based on density functional theory (DFT) calculation and microkinetic analysis. The results show that RhNi(111) was screened out to show optimum catalytic performance for ethanol production. This was attributed to a moderate quantity of charge transfer from Ni to Rh atoms, and a medium distance from the -band center to the Fermi level. Further, to verify the catalytic performance of the catalysts at a Rh: Ni ratio of 1: 1, 1Rh1Ni/γ-AlO catalyst was prepared and its catalytic performance for ethanol preparation from syngas was investigated by comparing it with that of Rh/γ-AlO and Ni/γ-AlO. The catalytic performance of 1Rh1Ni/γ-AlO has been further confirmed to be preferred over Rh/γ-AlO and Ni/γ-AlO, achieving a 23.0 % CO conversion rate with 31.2 % ethanol selectivity.

中文翻译：

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合成气合成乙醇的高性能 Rh-Ni 催化剂的配比筛选：理论与实验研究的结合

由于催化剂效率低下和乙醇收率低，合成气直接转化为乙醇面临挑战。具有适当原子比的块体合金可以表现出优异的催化性能。本工作合理设计了一系列不同Rh/Ni比例的RhNi(111)，并基于密度泛函理论(DFT)计算和微动力学分析对合成气制备乙醇进行了探索。结果表明，筛选出的RhNi(111)对乙醇生产表现出最佳的催化性能。这归因于从 Ni 到 Rh 原子的中等数量的电荷转移，以及从 - 能带中心到费米能级的中等距离。进一步，为验证Rh:Ni比为1:1时催化剂的催化性能，制备了1Rh1Ni/γ-Al2O3催化剂，并与Rh/γ-Al2O3催化剂进行比较，考察其对合成气制乙醇的催化性能。 Al2O 和 Ni/γ-Al2O。进一步证实1Rh1Ni/γ-Al2O的催化性能优于Rh/γ-Al2O和Ni/γ-Al2O，实现了23.0%的CO转化率和31.2%的乙醇选择性。