脱氢
化学
催化作用
金属间化合物
丙烷
选择性
过渡金属
丙烯
密度泛函理论
过渡状态
合理设计
物理化学
无机化学
计算化学
化学工程
有机化学
纳米技术
材料科学
工程类
合金
作者
Ling Xiao,Ping Hu,Zhi‐Jun Sui,De Chen,Xinggui Zhou,Yuan Wang,Yi‐An Zhu
标识
DOI:10.1016/j.jcat.2021.09.008
摘要
By using a descriptor-based microkinetic analysis combined with results from density functional theory calculations over eight transition-metal (including Ni, Cu, Rh, Pd, Ag, Ir, Pt, and Au) terrace and stepped surfaces, intermetallic compounds have been screened to search for inexpensive and environmentally friendly propane dehydrogenation (PDH) catalysts with enhanced catalytic performance. Based on the scaling relations, the formation energies of ethyl on terrace and methylidyne on stepped surfaces are identified as two descriptors to represent the energetics of other reaction intermediates and transition sates. The derived PDH activity and propylene selectivity volcano curves not only provide a rational interpretation of the previously experimentally reported catalyst candidates, but also predict several unexpected binary combinations by screening 1482 A3B1 and 741 A1B1 intermetallic compounds. The non-precious Fe3Ga1 is then synthesized and evaluated. Its improved propylene selectivity and catalytic stability with respect to those of the Pt catalyst validates the theoretical predictions experimentally.
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