Cost-Effective Palladium-Doped Cu Bimetallic Materials to Tune Selectivity and Activity by using Doped Atom Ensembles as Active Sites for Efficient Removal of Acetylene from Ethylene
Cost-Effective Palladium-Doped Cu Bimetallic Materials to Tune Selectivity and Activity by using Doped Atom Ensembles as Active Sites for Efficient Removal of Acetylene from Ethylene
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具有成本效益的钯掺杂铜双金属材料，通过使用掺杂原子集合体作为活性位点来调节选择性和活性，从而有效地从乙烯中去除乙炔
DOI：
10.1002/cctc.201701899
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发表时间：
2018
期刊：
影响因子：
4.5
通讯作者：
Maohong Fan
中科院分区：
文献类型：
--
作者：
Riguang Zhang;Bo Zhao;Lixia Ling;Zhang Riguang;Anjie Wang;Christopher K. Russell;Baojun Wang;Maohong Fan
低成本贵金属掺杂普通金属材料的催化活性和选择性强烈依赖于特定排列中的掺杂原子团来提供活性中心。本研究以不同掺杂的贵金属Pd原子簇为活性中心，通过密度泛函理论计算，考察了不同掺杂的贵金属Pd原子簇作为活性中心，对乙烯中乙炔的高效脱除反应的活性和选择性。结果表明，铜催化剂中由一个表面及其联合亚层Pd原子组成的系综作为活性中心，通过调整催化剂表面的电子结构，提高了生成C2H4的选择性和活性。此外，在贵金属掺杂普通金属催化剂的设计中，Pd掺杂的铜催化剂表面d带中心可以作为快速筛选催化剂活性的有效“描述符”。此外，在低成本的Pd掺杂铜双金属催化剂中，由一个表面及其掺杂Pd原子的联合子层作为活性中心组成的系综是微调活性和选择性以有效地从乙烯中脱除乙炔的有效途径。
The catalytic activity and selectivity of cost‐effective noble‐metal‐doped common metal materials strongly depend on the doped atom ensemble in specific arrangements to provide active sites. In this study, aiming at insight into the doped atom ensembles as active sites for tuning the selectivity and activity towards the target reaction, different doped noble metal Pd atom ensembles for cost‐effective Pd‐doped Cu catalysts act as active sites to investigate the activity and selectivity towards the efficient removal of acetylene from ethylene by using density functional theory calculations. The results show that an ensemble composed of one surface and its joint sublayer Pd atoms in the Cu catalyst as active sites enhance both the selectivity and activity of C2H4formation caused by adjusting the catalyst surface electronic structure. Moreover, the surface d‐band center of the Pd‐doped Cu catalyst can act as an effective “descriptor” for the rapid screening of catalytic activity in the design of improved catalysts with the noble‐metal‐doped common metal. Further, the ensemble composed of one surface and its joint sublayer doped Pd atoms as active sites in the cost‐effective Pd‐doped Cu bimetallic catalysts is an efficient approach to finely tune the activity and selectivity towards the efficient removal of acetylene from ethylene.