1
1
复制标题
1 1Ê1 > 2：异核双原子催化剂的 CO 氧化性能优于同核催化剂
DOI：
10.1002/smtd.201800480
复制
发表时间：
2019-09-01
期刊：
影响因子：
12.4
通讯作者：
Chen, Zhongfang
中科院分区：
文献类型：
--
作者：
Li, Fengyu;Liu, Xinying;Chen, Zhongfang
采用密度泛函理论(DFT)方法，系统地研究了异核Fe1Cu1@C2N双原子催化剂上CO/O-2吸附和CO氧化途径，并与同核催化剂Fe-2@C2N和Cu2@C2N进行了比较。对比研究了O-2解离和CO氧化与预吸附CO或O-2的反应。计算表明，异核物种Fe1Cu1@C2N具有较高的稳定性，实验合成是可行的。更重要的是，异核Fe1Cu1@C2N催化剂对CO氧化具有比同核催化剂更好的催化活性，特别是在没有CO中毒的情况下。考虑到大量未探索的异核二聚体可以潜在地锚定在适当的载体上，这项工作开辟了一条新的途径，并为进一步开发双金属基纳米催化剂提供了有用的指导。
By means of density functional theory (DFT) computations, the CO/O-2 adsorption and CO oxidation pathways on the biatom catalyst, namely the heteronuclear Fe1Cu1@C2N, in comparison with its homonuclear counterparts Fe-2@C2N and Cu-2@C2N are systemically investigated. The reactions of O-2 dissociation and CO oxidization with preadsorbed CO or O-2 are comparably studied. The computations find that the heteronuclear species Fe1Cu1@C2N possesses high stabilities and is feasible to be synthesized experimentally. More importantly, the heteronuclear Fe1Cu1@C2N catalyst has even better catalytic activity toward CO oxidation than its homonuclear counterparts, especially, without suffering the CO-poisoning problem. Considering the myriad of unexplored heteronuclear dimers that can be potentially anchored at appropriate supports, this work opens a new avenue and provides a useful guideline for further developing bimetal-based nanocatalysts.