Screening and Mechanism Exploration of Non-Noble Metal Ni3M Catalysts for Propane Dehydrogenation: The Excellence of Synergistic Effects

被引：2

作者：

Zhang, Meng ^{[1
]}

Feng, Haisong ^{[1
]}

Wang, Si ^{[1
]}

Liu, Tianyong ^{[1
]}

Deng, Yuan ^{[1
]}

Han, Juan ^{[2
]}

Zhang, Xin ^{[1
]}

机构：

[1] Beijing Univ Chem Technol, Beijing Adv Innovat Ctr Soft Matter Sci & Engn, State Key Lab Chem Resource Engn, Beijing 100029, Peoples R China

[2] Beijing Normal Univ, Coll Chem, Beijing 100875, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2024年 / 15卷 / 14期

基金：

中国国家自然科学基金; 国家重点研发计划;

关键词：

TOTAL-ENERGY CALCULATIONS; FINDING SADDLE-POINTS; LIGHT ALKANES; WAVE; HYDROGENOLYSIS; SURFACES; COHP;

D O I：

10.1021/acs.jpclett.4c00683

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The development of cost-effective and anti-coking catalysts for propane dehydrogenation (PDH) is crucial. Here, non-noble metal-incorporated Ni-based catalysts (Ni3M, M = Sc, Ti, V, Mn, Fe, Co, Cu, Zn, Ga, Zr, Nb, Mo, In, Sn) were employed in the PDH process. The introduction of V, Nb, and Mo, with their strong carbon binding ability, created unique Ni-M cooperative sites, enhancing the catalytic performance. Other non-noble metals influenced the electronic structure of Ni, affecting the overall catalytic behavior. V and Nb exhibited a balanced combination of activity, selectivity, and stability, making them potential catalyst candidates. Microkinetic simulations revealed that Ni3V and Ni3Nb displayed high selectivity toward olefins with low apparent activation energies. This study emphasizes the significance of bimetallic synergy in enhancing PDH performance and provides new directions for the development of efficient alkane dehydrogenation catalyst development.

引用

页码：3785 / 3795

页数：11

共 52 条

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