Electronic and electrocatalytic properties of PbTiO3: unveiling the effect of strain and oxygen vacancy

被引：4

作者：

Bendaoudi, L. ^{[1
]}

Ouahrani, T. ^{[2
,3
]}

Daouli, A. ^{[4
,5
]}

Rerbal, B. ^{[1
]}

Boufatah, R. M. ^{[3
]}

Morales-Garcia, A. ^{[6
,7
]}

Franco, R. ^{[8
,9
]}

Bedrane, Z. ^{[3
]}

Badawi, M. ^{[4
,5
]}

Errandonea, D. ^{[10
]}

机构：

[1] Univ Tlemcen, Unit Res Mat & Renewable Energies, Lab Mat Discovery, LEPM URMER, Tilimsen 13000, Algeria

[2] ESSA Tlemcen, Ecole Super Sci Appl, BB 165 RP Bel Horizon, Tilimsen 13000, Tlemcen, Algeria

[3] Univ Tlemcen, Lab Phys Theor, BP 119, Tilimsen 13000, Algeria

[4] Univ Lorraine, F-54506 Nancy, France

[5] CNRS, LPCT, UMR 7019, F-54506 Nancy, France

[6] Univ Barcelona, Dept Ciencia Mat Quim Fis, C Marti i Franques 1-11, Barcelona 08028, Spain

[7] Univ Barcelona, Inst Quim Teor & Computac IQTCUB, C Marti i Franques 1-11, Barcelona 08028, Spain

[8] Univ Oviedo, MALTA Consolider Team, E-33006 Oviedo, Spain

[9] Univ Oviedo, Dept Quim Fis & Analit, E-33006 Oviedo, Spain

[10] Univ Valencia, Dept Fis Aplicada,Edificio Invest, Matter High Pressure MALTA Consolider Team, Inst Ciencia Mat, C Dr Moliner 50, Burjassot 46100, Valencia, Spain

来源：

DALTON TRANSACTIONS | 2023年 / 52卷 / 34期

关键词：

DOPED PBTIO3; DIELECTRIC-CONSTANT; ELASTIC PROPERTIES; LATTICE-DYNAMICS; X-RAY; 1ST-PRINCIPLES; DENSITY; POLARIZATION; DIFFRACTION; PRINCIPLES;

D O I：

10.1039/d3dt01478a

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

First-principles calculations based on density-functional theory have been used to investigate the effect of biaxial strain and oxygen vacancy on the electronic, photocatalytic, and electrocatalytic properties of PbTiO3 oxide. Our results show that PbTiO3 has a high exciton binding energy and a band gap that can be easily moderated with different strain regimes. From a reactivity viewpoint, the highly exothermic adsorption of hydrogen atoms in both pristine and strained PbTiO3 structures does not make it a potential electrocatalyst for the hydrogen evolution reaction. Fortunately, the presence of oxygen vacancies on the PbTiO3 surface induces moderate adsorption energies, making the reduced PbTiO3 suitable for hydrogen evolution reaction processes.

引用

页码：11965 / 11980

页数：16

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