Controllable HCHO and CH3OH catalytic reduction on the surfaces of ferroelectric In2Se3 monolayer with intrinsic defect

Hu，Lin1,2; Zhang，Zhe3; Zheng，Bao Bing4; Zhao，Jin Zhu1,2,5

2023-07-01

10.1016/j.surfin.2023.102916

Surfaces and Interfaces   影响因子和分区

2468-0230

In this work, we studied different behaviors of the chemical reaction on the two surfaces of two-dimensional ferroelectric InSe which is used as the catalyst. The reduction reactions of organic formaldehyde and methanol on the InSe surface with single In vacancy are investigated from first-principles. We found that the conductive electron states are localized in the region of vacancies originated from the un-paired electrons of the dangling bonds. Considering the acidic environment of the reaction, the hydrogen atoms are used to saturate the three dangling bonds in each In vacancy. By reporting the evolution of total free energy of the reaction, we show the features that the reduction reactions are more readily at one surface than the one at the other surface of substrates. Since the asymmetric two surfaces can be equivalently switched by external electric fields, the results of our work suggest an effective approach of controlling catalytic reaction in practical applications.

2D ferroelectricity First-principles Surface reaction

SCI

英语

其他

National Natural Science Foundation of China[12274145];Natural Science Basic Research Program of Shaanxi Province[2022JM-001];

Chemistry ; Materials Science ; Physics

Chemistry, Physical ; Materials Science, Coatings & Films ; Physics, Applied ; Physics, Condensed Matter

WOS:001010321900001

ELSEVIER

2-s2.0-85159864733

Scopus

1.Guangdong Provincial Key Laboratory of Quantum Engineering and Quantum Materials,School of Physics and Telecommunication Engineering,South China Normal University,Guangzhou,510006,China
2.Guangdong-Hong Kong Joint Laboratory of Quantum Matter,South China Normal University,Guangzhou,510006,China
3.College of Physical Science and Technology,Yangzhou University,Yangzhou,225002,China
4.College of Physics and Optoelectronic Technology,Baoji University of Arts and Sciences,Baoji,721016,China
5.Center for Computational Science and Engineering,Southern University of Science and Technology,Shenzhen,518055,China

Hu，Lin,Zhang，Zhe,Zheng，Bao Bing,et al. Controllable HCHO and CH3OH catalytic reduction on the surfaces of ferroelectric In2Se3 monolayer with intrinsic defect[J]. Surfaces and Interfaces,2023,39.

Hu，Lin,Zhang，Zhe,Zheng，Bao Bing,&Zhao，Jin Zhu.(2023).Controllable HCHO and CH3OH catalytic reduction on the surfaces of ferroelectric In2Se3 monolayer with intrinsic defect.Surfaces and Interfaces,39.

Hu，Lin,et al."Controllable HCHO and CH3OH catalytic reduction on the surfaces of ferroelectric In2Se3 monolayer with intrinsic defect".Surfaces and Interfaces 39(2023).