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

Hu, Lin
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机构:
South China Normal Univ, Sch Phys & Telecommun Engn, Guangdong Prov Key Lab Quantum Engn & Quantum Mat, Guangzhou 510006, Peoples R China
South China Normal Univ, Guangdong Hong Kong Joint Lab Quantum Matter, Guangzhou 510006, Guangdong, Peoples R China South China Normal Univ, Sch Phys & Telecommun Engn, Guangdong Prov Key Lab Quantum Engn & Quantum Mat, Guangzhou 510006, Peoples R China

Zhang, Zhe
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机构:
Yangzhou Univ, Coll Phys Sci & Technol, Yangzhou 225002, Peoples R China South China Normal Univ, Sch Phys & Telecommun Engn, Guangdong Prov Key Lab Quantum Engn & Quantum Mat, Guangzhou 510006, Peoples R China

Zheng, Bao-Bing
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机构:
Baoji Univ Arts & Sci, Coll Phys & Optoelect Technol, Baoji 721016, Peoples R China South China Normal Univ, Sch Phys & Telecommun Engn, Guangdong Prov Key Lab Quantum Engn & Quantum Mat, Guangzhou 510006, Peoples R China

Zhao, Jin-Zhu
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机构:
South China Normal Univ, Sch Phys & Telecommun Engn, Guangdong Prov Key Lab Quantum Engn & Quantum Mat, Guangzhou 510006, Peoples R China
South China Normal Univ, Guangdong Hong Kong Joint Lab Quantum Matter, Guangzhou 510006, Guangdong, Peoples R China
Southern Univ Sci & Technol, Ctr Computat Sci & Engn, Shenzhen 518055, Peoples R China South China Normal Univ, Sch Phys & Telecommun Engn, Guangdong Prov Key Lab Quantum Engn & Quantum Mat, Guangzhou 510006, Peoples R China
机构:
[1] South China Normal Univ, Sch Phys & Telecommun Engn, Guangdong Prov Key Lab Quantum Engn & Quantum Mat, Guangzhou 510006, Peoples R China
[2] South China Normal Univ, Guangdong Hong Kong Joint Lab Quantum Matter, Guangzhou 510006, Guangdong, Peoples R China
[3] Yangzhou Univ, Coll Phys Sci & Technol, Yangzhou 225002, Peoples R China
[4] Baoji Univ Arts & Sci, Coll Phys & Optoelect Technol, Baoji 721016, Peoples R China
[5] Southern Univ Sci & Technol, Ctr Computat Sci & Engn, Shenzhen 518055, Peoples R China
基金:
中国国家自然科学基金;
关键词:
2D ferroelectricity;
Surface reaction;
First-principles;
LAYERED ALPHA-IN2SE3;
POLARIZATION;
CO2;
D O I:
10.1016/j.surfin.2023.102916
中图分类号:
O64 [物理化学(理论化学)、化学物理学];
学科分类号:
070304 ;
081704 ;
摘要:
In this work, we studied different behaviors of the chemical reaction on the two surfaces of two-dimensional ferroelectric In2Se3 which is used as the catalyst. The reduction reactions of organic formaldehyde and meth-anol on the In2Se3 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.
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