Single atom alloys (SAAs) catalysts become potential to provide excellent activity, selectivity, and stability toward the selective dehydrogenation of light alkanes by activating the desired C–H bond, however, the ideal metallic combination to best catalyze C₂H₆ dehydrogenation is unclear yet. In this study, the activity and selectivity of ethane dehydrogenation on fifteen types of SAA catalysts (Co, Ir, Ni, Pd and Pt doped-Cu, Ag and Au) were fully investigated using DFT calculations and microkinetic modeling, and compared with that on the widely reported Pd, Pt, Cr and Pt₃Sn. The results show that the activity of C₂H₆ dehydrogenation to gas phase C₂H₄ on all considered SAA catalysts has a relationship with C₂H₄ desorption energy, the easier the desorption of C₂H₄ is, the lower the activity of C₂H₆ dehydrogenation to gas phase C₂H₄ is. Similarly, C₂H₄ selectivity has a relationship with C₂H₅ adsorption energy, the weaker C₂H₅ adsorption energy is, the higher C₂H₄ selectivity is. Essential reason was explained based on the analysis of electronic properties. Thus, the dual descriptors, C₂H₄ desorption energy and C₂H₅ adsorption energy, were proposed to evaluate the activity and selectivity of C₂H₆ dehydrogenation to gas phase C₂H₄, respectively. Among these SAA catalysts, the low cost NiCu catalyst with the best activity and selectivity toward gas phase C₂H₄ formation is screen out, which is superior to the noble metals Pd and Pt widely reported. This study is expected to provide a simple and valuable method to screen out high performance SAA catalysts in alkane dehydrogenation to alkene.

单原子合金 (SAA) 催化剂通过激活所需的 C-H 键，有可能为轻质烷烃的选择性脱氢提供优异的活性、选择性和稳定性，但是，最佳催化 C ₂ H ₆脱氢的理想金属组合尚不清楚然而。在本研究中，使用 DFT 计算和微动力学模型充分研究了乙烷脱氢对 15 种 SAA 催化剂（Co、Ir、Ni、Pd 和 Pt 掺杂的 Cu、Ag 和 Au）的活性和选择性，并与在广泛报道的 Pd、Pt、Cr 和 Pt ₃ Sn。结果表明，C ₂ H ₆脱氢对气相C ₂ H ₄的活性在所有考虑的SAA的催化剂具有以C的关系₂ ħ ₄解吸能量，C的解吸越容易₂ ħ ₄是，将C的活性降低₂ ħ ₆脱氢气相Ç ₂ ħ ₄是。类似地，C ₂ H ^ ₄选择性具有用C关系₂ ħ ₅吸附能量，较弱Ç ₂ ħ ₅吸附能，较高Ç ₂ ħ ₄选择性是。基于对电子特性的分析解释了根本原因。因此，提出了双重描述符，C ₂ H ₄解吸能和C ₂ H ₅吸附能，分别用于评价C ₂ H ₆脱氢为气相C ₂ H ₄的活性和选择性。在这些 SAA 催化剂中，低成本的 NiCu 催化剂对气相 C ₂ H _{4 的}活性和选择性最好形成被筛选出来，这优于广泛报道的贵金属 Pd 和 Pt。该研究有望为在烷烃脱氢制烯烃中筛选高性能SAA催化剂提供一种简单而有价值的方法。