Screening effective single-atom ORR and OER electrocatalysts from Pt decorated MXenes by first-principles calculations,Journal of Materials Chemistry A

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Screening effective single-atom ORR and OER electrocatalysts from Pt decorated MXenes by first-principles calculations
Journal of Materials Chemistry A ( IF 10.7 ) Pub Date : 2020-07-21 , DOI: 10.1039/d0ta04429f
Dongxiao Kan _{1,

2,

3,

4,

5} , Ruqian Lian _{1,

2,

3,

4,

5} , Dashuai Wang _{1,

2,

3,

4,

5} , Xilin Zhang _{6,

7,

8,

9} , Jing Xu _{1,

2,

3,

4,

5} , Xinying Gao _{1,

2,

3,

4,

5} , Yue Yu _{1,

2,

3,

4,

5} , Gang Chen _{1,

2,

3,

4,

5} , Yingjin Wei _{1,

2,

3,

4,

5}

Affiliation

The ORR and OER properties of a series of recombinant single atom catalysts (SACs) prepared by recombining Pt single atoms on 26 representative MXenes were comprehensively studied by first-principles calculations. The stability of Pt atoms on the MXene surface was studied using formation energies and diffusion energy barriers. Charge transfer analysis showed that the Pt atoms not only acted as the catalytic center of the SACs but also behaved as a charge transfer medium between the MXene substrate and the reactants. The catalytic properties of the recombinant SACs were dependent on several interacting factors including the Pt-5d states, the work functions of the recombinant systems, the electronegativity of the submetals, and the vacant electron orbitals of the C/N and O/F elements of the MXenes. In all the recombinant SACs under investigation, V-, Ti-, Nb-, and Cr-based MXenes, including Ti₂CF₂-V_F-Pt, Ti₃C₂F₂-V_F-Pt, V₂CO₂-V_O-Pt, Nb₂CF₂-V_F-Pt, Nb₄C₃F₂-V_F-Pt, Cr₂TiC₂F₂-V_F-Pt, Ti₃(C,N)₂-CO₂-V_O-Pt, and Ti₃(C,N)₂-NO₂-V_O-Pt, were screened as promising ORR catalysts. In particular, three F-terminated ones (Nb₂CF₂-V_F-Pt, Nb₄C₃F₂-V_F-Pt, and Cr₂TiC₂F₂-V_F-Pt) were proposed as effective ORR/OER bifunctional catalysts. The results revealed the highly active nature of the selected SACs and highlighted the great potential of MXenes as efficient ORR and OER catalysts.

中文翻译：

通过第一性原理计算从Pt装饰的MXene筛选有效的单原子ORR和OER电催化剂

通过第一性原理计算，全面研究了通过在26个代表性MXene上重组Pt单原子而制备的一系列重组单原子催化剂（SAC）的ORR和OER特性。使用形成能和扩散能垒研究了MXene表面上Pt原子的稳定性。电荷转移分析表明，Pt原子不仅充当SAC的催化中心，而且还充当MXene底物与反应物之间的电荷转移介质。重组SAC的催化性能取决于几个相互作用的因素，包括Pt-5d态，重组系统的功函数，亚金属的电负性以及C / N和O / F元素的空电子轨道。 MXenes。在所有正在研究的重组SAC中，V-，₂ CF₂ -V_F -Pt，Ti₃ C₂ F₂ -V_F -Pt，V₂ CO₂ -V_O -Pt，Nb₂ CF₂ -V_F -Pt，Nb₄ C₃ F₂ -V_F -Pt，Cr₂ TiC₂ F₂ -V_F -Pt，Ti₃（C，N）₂ -CO₂ -V_O -Pt和Ti₃（C，N）₂ -NO₂ -V_O- Pt被筛选为有希望的ORR催化剂。尤其是，提出了三种F端基（Nb₂ CF₂ -V_F -Pt，Nb₄ C₃ F₂ -V_F -Pt和Cr₂ TiC₂ F₂ -V_F -Pt）作为有效的ORR /。 OER双功能催化剂。结果揭示了所选SAC的高度活性，并强调了MXene作为高效ORR和OER催化剂的巨大潜力。

更新日期：2020-08-25

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