Home

Citation: ZHAO Qing-Xun, GENG Bo, WANG Shu-Biao, BIAN Fang, GUAN Li, LIU Bao-Ting. Effect of Hydrogen on the Ferroelectric Properties of PbZr_0.5Ti_0.5O₃ during Forming Gas Annealing[J]. Acta Physico-Chimica Sinica, ;2009, 25(01): 183-186. doi: 10.3866/PKU.WHXB20090133 shu

Effect of Hydrogen on the Ferroelectric Properties of PbZr_0.5Ti_0.5O₃ during Forming Gas Annealing

1.
College of Physics Science and Technology, Hebei University, Baoding 071002, Hebei Province, P. R. China

Received Date: 6 August 2008
Available Online: 1 December 2008

Ferroelectric and paraelectric states of two-layer supercell PbZr0.5Ti0.5O3 for hydrogen-free and hydrogenated were investigated using first principles density functional theory. We calculated the variation of the total energy with the displacement of Ti along the c axis, the density of states and the Mulliken population between Ti—O, Zr—O and H—O bonds. The results show that the Ti—O and Zr—O bonds of the ferroelectric phase for the hydrogen-free are stronger than those for the hydrogenated and that the strong hybridization between H and O is favorable to form covalent bond between the two atoms. The total energy of the ferroelectric phase for the hydrogenated is higher than that of the paraelectric phase because hydrogen incorporation into the lattice has a direct effect on polarization pinning by possibly forming hydroxyl bond. These data demonstrate that hydrogen introduction during forming gas annealing, hindering phase transition of the PbZr0.5Ti0.5O3 from cubic paraelectric to tetra nal ferroelectric phase, is an important factor causing severe degradation of ferroelectricity in PbZr0.5Ti0.5O3. This study may be helpful to understand the mechanismof severe ferroelectricity degradation for ferroelectric materials during forming gas annealing.
- Forming gas annealing; Ferroelectric phase; PbZr0.5Ti0.5O3; First principles
1. [1]
  Cheng PENG , Jianwei WEI , Yating CHEN , Nan HU , Hui ZENG . First principles investigation about interference effects of electronic and optical properties of inorganic and lead-free perovskite Cs₃Bi₂X₉ (X=Cl, Br, I). Chinese Journal of Inorganic Chemistry, 2024, 40(3): 555-560. doi: 10.11862/CJIC.20230282
2. [2]
  Xin XIONG , Qian CHEN , Quan XIE . First principles study of the photoelectric properties and magnetism of La and Yb doped AlN. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1519-1527. doi: 10.11862/CJIC.20240064
3. [3]
  Jin CHANG . Supercapacitor performance and first-principles calculation study of Co-doping Ni(OH)₂. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1697-1707. doi: 10.11862/CJIC.20240108
4. [4]
  Zhenming Xu , Mingbo Zheng , Zhenhui Liu , Duo Chen , Qingsheng Liu . Experimental Design of Project-Driven Teaching in Computational Materials Science: First-Principles Calculations of the LiFePO₄ Cathode Material for Lithium-Ion Batteries. University Chemistry, 2024, 39(4): 140-148. doi: 10.3866/PKU.DXHX202307022
5. [5]
  Yaping Li , Sai An , Aiqing Cao , Shilong Li , Ming Lei . The Application of Molecular Simulation Software in Structural Chemistry Education: First-Principles Calculation of NiFe Layered Double Hydroxide. University Chemistry, 2025, 40(3): 160-170. doi: 10.12461/PKU.DXHX202405185
6. [6]
  Ximeng CHI , Jianwei WEI , Yunyun WANG , Wenxin DENG , Jiayi DAI , Xu ZHOU . First-principles study of the electronic structure and optical properties of Au and I doped-inorganic lead-free double perovskite Cs₂NaBiCl₆. Chinese Journal of Inorganic Chemistry, 2025, 41(7): 1371-1379. doi: 10.11862/CJIC.20240401
7. [7]
  Qin Li , Huihui Zhang , Huajun Gu , Yuanyuan Cui , Ruihua Gao , Wei-Lin Dai . In situ Growth of Cd_0.5Zn_0.5S Nanorods on Ti₃C₂ MXene Nanosheet for Efficient Visible-Light-Driven Photocatalytic Hydrogen Evolution. Acta Physico-Chimica Sinica, 2025, 41(4): 2402016-0. doi: 10.3866/PKU.WHXB202402016
8. [8]
  Ming ZHENG , Yixiao ZHANG , Jian YANG , Pengfei GUAN , Xiudong LI . Energy storage and photoluminescence properties of Sm³⁺-doped Ba_0.85Ca_0.15Ti_0.90Zr_0.10O₃ lead-free multifunctional ferroelectric ceramics. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 686-692. doi: 10.11862/CJIC.20230388
9. [9]
  Baohua LÜ , Yuzhen LI . Anisotropic photoresponse of two-dimensional layered α-In₂Se₃(2H) ferroelectric materials. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 1911-1918. doi: 10.11862/CJIC.20240105
10. [10]
  Jingzhuo Tian , Chaohong Guan , Haobin Hu , Enzhou Liu , Dongyuan Yang . Waste plastics promoted photocatalytic H₂ evolution over S-scheme NiCr₂O₄/twinned-Cd_0.5Zn_0.5S homo-heterojunction. Acta Physico-Chimica Sinica, 2025, 41(6): 100068-0. doi: 10.1016/j.actphy.2025.100068
11. [11]
  Shuang Cao , Bo Zhong , Chuanbiao Bie , Bei Cheng , Feiyan Xu . Insights into Photocatalytic Mechanism of H₂ Production Integrated with Organic Transformation over WO₃/Zn_0.5Cd_0.5S S-Scheme Heterojunction. Acta Physico-Chimica Sinica, 2024, 40(5): 2307016-0. doi: 10.3866/PKU.WHXB202307016
12. [12]
  Gregorio F. Ortiz . Some facets of the Mg/Na₃VCr_0.5Fe_0.5(PO₄)₃ battery. Chinese Chemical Letters, 2024, 35(10): 109391-. doi: 10.1016/j.cclet.2023.109391
13. [13]
  Lei Shi . Nucleophilicity and Electrophilicity of Radicals. University Chemistry, 2024, 39(11): 131-135. doi: 10.3866/PKU.DXHX202402018
14. [14]
  Shunshun Jiang , Ji Zhang , Jing Wang , Shan-Tao Zhang . Excellent energy storage properties in non-stoichiometric Bi_0.5Na_0.5TiO₃-based relaxor ferroelectric ceramics. Chinese Chemical Letters, 2024, 35(7): 108955-. doi: 10.1016/j.cclet.2023.108955
15. [15]
  Haiyang Zhang , Yanzhao Dong , Haojie Li , Ruili Guo , Zhicheng Zhang , Jiangjiexing Wu . Exploring the Integration of Chemical Engineering Principle Experiment with Cutting-Edge Research Achievements. University Chemistry, 2024, 39(10): 308-313. doi: 10.12461/PKU.DXHX202405035
16. [16]
  Ru SONG , Biao WANG , Chunling LU , Bingbing NIU , Dongchao QIU . Electrochemical properties of stable and highly active PrBa_0.5Sr_0.5Fe_1.6Ni_0.4O_5+δ cathode material. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 639-649. doi: 10.11862/CJIC.20240397
17. [17]
  Haitao Wang , Lianglang Yu , Jizhou Jiang , Arramel , Jing Zou . S-Doping of the N-Sites of g-C₃N₄ to Enhance Photocatalytic H₂ Evolution Activity. Acta Physico-Chimica Sinica, 2024, 40(5): 2305047-0. doi: 10.3866/PKU.WHXB202305047
18. [18]
  Lijun Yue , Siya Liu , Peng Liu . 不同晶相纳米MnO₂的制备及其对生物乙醇选择性氧化催化性能的测试——一个科研转化的综合化学实验. University Chemistry, 2025, 40(8): 225-232. doi: 10.12461/PKU.DXHX202410005
19. [19]
  Linfeng Xiao , Wanlu Ren , Shishi Shen , Mengshan Chen , Runhua Liao , Yingtang Zhou , Xibao Li . Enhancing Photocatalytic Hydrogen Evolution through Electronic Structure and Wettability Adjustment of ZnIn₂S₄/Bi₂O₃ S-Scheme Heterojunction. Acta Physico-Chimica Sinica, 2024, 40(8): 2308036-0. doi: 10.3866/PKU.WHXB202308036
20. [20]
  Renxiao Liang , Zhe Zhong , Zhangling Jin , Lijuan Shi , Yixia Jia . A Palladium/Chiral Phosphoric Acid Relay Catalysis for the One-Pot Three-Step Synthesis of Chiral Tetrahydroquinoline. University Chemistry, 2024, 39(5): 209-217. doi: 10.3866/PKU.DXHX202311024

Get Citation

PDF

XML

Metrics

PDF Downloads(1496)
Abstract views(3165)
HTML views(57)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Address：Zhongguancun North First Street 2,100190 Beijing, PR China Tel: +86-010-82449177-888

DownLoad: Full-Size Img PowerPoint

Return

Effect of Hydrogen on the Ferroelectric Properties of PbZr0.5Ti0.5O3 during Forming Gas Annealing

Metrics

通讯作者: 陈斌, bchen63@163.com

Effect of Hydrogen on the Ferroelectric Properties of PbZr_0.5Ti_0.5O₃ during Forming Gas Annealing