当前位置: X-MOL 学术Mol. Catal. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Pt-embedded bismuthene as a promising single-atom catalyst for CO oxidation: A first-principles investigation
Molecular Catalysis ( IF 4.6 ) Pub Date : 2021-01-04 , DOI: 10.1016/j.mcat.2020.111379
Wenfeng Pan , Bin Zhao , Ning Qi , Zhiquan Chen

In this paper, the potential of transition metal atom (Fe, Co, Ni, Mn, Pt, Ag and Au) embedded bismuthene as the single-atom catalyst for CO oxidation has been systematically studied using first-principles calculation. Owing to the relatively high stability and strong adsorption energy for CO and O2 molecules, Pt embedded bismuthene (Pt/bismuthene) is demonstrated as the most suitable catalyst among the above transition metal embedded bismuthene. By exploring three reaction mechanism for CO oxidation, it is found that the calculated reaction barrier via tri-molecular Eley–Rideal mechanism is as low as 0.37 eV, suggesting that Pt/bismuthene has high catalytic activity for CO oxidation. The electronic structure analysis along the rate-determining step shows that the high catalytic activity of Pt/bismuthene is ascribed to the hybridization between the CO and O2 2π* orbitals and the Pt 5d orbital. Overall, our studies propose that Pt/bismuthene appears to be an excellent candidate of single-atom catalyst for CO oxidation.



中文翻译:

铂嵌入的铋作为有前景的单原子催化剂用于CO氧化:原理研究

本文利用第一性原理系统地研究了过渡金属原子(Fe,Co,Ni,Mn,Pt,Ag和Au)内嵌的铋作为CO氧化的单原子催化剂的潜力。由于相对较高的稳定性和对CO和O 2的强大吸附能在上述分子中,Pt嵌入的铋(Pt /铋)被证明是上述过渡金属嵌入的铋中最合适的催化剂。通过探索三种CO氧化反应机理,发现通过三分子Eley-Rideal机理计算出的反应势垒低至0.37 eV,表明Pt /铋具有较高的CO氧化催化活性。沿速率决定步骤示出了电子结构分析认为的Pt / bismuthene的高催化活性是归因于CO和O之间的杂交2条2条π *轨道并且Pt 5d轨道。总体而言,我们的研究表明,铂/铋似乎是CO氧化单原子催化剂的极佳候选者。

更新日期:2021-01-05
down
wechat
bug