N/Fe共掺杂锐钛矿TiO2(101)面协同作用的第一性原理研究

李宗宝; 王霞; 贾礼超

doi:10.7498/aps.62.203103

摘要

基于周期性密度泛函理论研究了N/Fe共掺杂对锐钛矿TiO2(101)面的修饰作用. 计算了铁替位单掺杂TiO2(101)面及晶体内部后, 晶体结构变化及形成能. 通过形成能的比较发现, Fe从晶体表面向体内迁移时受到势垒阻碍作用. 同时, 对不同位置表面N/Fe近邻共掺杂晶体形成能的比较, 得出了表面共掺杂的最稳定结构. 通过对电子结构及态密度的分析发现: 表面共掺杂态中, N/Fe共掺杂可改变TiO2(101)面的电子结构, 并使TiO2由半导体性向半金属性转变.

关键词:

Abstract

The interaction between implanted nitrogen atom and transition metal iron at the anatase TiO2(101) surface is investigated by the periodic density functional theory calculations. Substitutional and interstitial configurations and formation energies for Fe-doping, and several N and Fe atom codopings at different sites of the (101) surface are considered. Our formation energy calculations suggest that when Fe atom transfers from surface to body, it is subjected to a larger energy barrier while asynergetic effect takes place between the nitrogen and the codoped Fe in the surface. The analyses of the electronic structure and densities of states show that the property of half-metallic appears, with N and Fe codoped.

Keywords:

作者及机构信息

1.
铜仁学院物理与电子科学系, 固体材料与元器件研究所, 铜仁 554300;

2.
贵州省教育厅材料制备新技术与应用特色重点实验室, 铜仁 554300;

3.
铜仁学院生物科学与化学系, 铜仁 554300;

4.
华中科技大学材料科学与工程学院, 材料加工与模具重点实验室, 武汉 430074

基金项目: 贵州省自然科学基金(批准号:黔科合J字[2012]2315号, 黔科合J字LKT[2012]17号)和铜仁市科技计划项目(批准号: 铜市科研(2012)63号-9) 资助的课题.

Authors and contacts

1.
Department of Physics and Electronic Science, Institute of Solid Materials and Components, Tongren University, Tongren 554300, China;

2.
Key Laboratory of New Material Manufacture and Application, Department of Education of Guizhou Province, Tongren University, Tongren 554300, China;

3.
Department of Biology Science and Chemistry, Tongren University, Tongren 554300, China;

4.
State Key Laboratory of Material Processing and Die and Mould Technology, School of Materials Science and Engineering, Huazhong University of Science and Technology, Wuhan 430074, China

Funds: Project supported by the Natural Science Foundation of Guizhou Province, China (Grant Nos. [2012]2315, LKT[2012]17) and the Science and Technology Project of Tongren City, China (Grant No. (2012)63-9).

参考文献

[1]	He Y B, Tilocca A, Dulub O 2009 Nat. Mater. 24 585
[2]	Peng L P, Xia Z C, Yang C Q 2012 Acta Phys. Sin. 61 127104 (in Chinese) [彭丽萍, 夏正才, 杨昌权 2012 61 127104]
[3]	Diebold U 2003 Surf. Sci. Rep. 48 53
[4]	Ganduglia-Pirovano M V, Hofmann A, Sauer J 2007 Surf. Sci. Rep. 62 219
[5]	Pacchioni G 2008 J. Chem. Phys. 128 182505
[6]	Besenbacher F, Lauritsen J V, Linderoth T R 2009 Surf. Sci. 603 1315
[7]	Regan B O, Gratzel M 1991 Nature 353 737
[8]	Fujishima A, Honda K 1972 Nature 238 37
[9]	Chen Q, Cao H H 2004 Chin. Phys. 13 2121
[10]	Muramatsu Y, Jin Q, Fujishima M, Tada H 2012 Appl. Catal. B: Environ. 119 74
[11]	Sun Y B, Zhang X Q, Li G K, Cheng Z H 2012 Chin. Phys. B 21 047503
[12]	Torrell M, Cunha L, Cavaleiro A, Alves E, Barradas N P, Vaz F 2012 Appl. Surf. Sci. 256 6536
[13]	Zhang Z D, Hou Q Y, Li C, Zhao C W 2012 Acta Phys. Sin. 61 117102 (in Chinese) [张振铎, 侯清玉, 李聪, 赵春旺 2012 61 117102]
[14]	Zheng S K, Wu G H, Liu L 2013 Acta Phys. Sin. 62 043102 (in Chinese) [郑树凯, 吴国浩, 刘磊 2013 62 043102]
[15]	Liu G, Wang X W, Wang L Z, Chen Z G, Li F, Qing G, Cheng H M 2009 J. Col. Int. Sci. 334 171
[16]	Wang Z T, Aaron D N, Henderson Michael A, Lyubinetsky I 2012 Phys. Rev. Lett. 109 5
[17]	Zhao Z Y, Liu Q J, Zhu Z Q, Zhang J 2008 Acta Phys. Sin. 57 3760 (in Chinese) [赵宗彦, 柳清菊, 朱忠其, 张瑾 2008 57 3760]
[18]	Asahi R, Morikawa T, Ohwakl T, Aoki K, Taga Y 2001 Science 293 369
[19]	Valentin C D, Finazzi E, Pacchioni G, Selloni A, Livraghi S, Paganini M C, Giamello E 2007 Chem. Phys. 339 44
[20]	Finazzi E, Valentin C D, Selloni A, Pacchioni G 2007 J. Phys. Chem. C 111 9275
[21]	Lee J H, Hevia D F, Selloni A 2013 Phys. Rev. Lett. 110 5
[22]	Sakthivel R, Ntho T, Witcomb M, Scurrell M S 2009 Catal. Lett. 130 341
[23]	Subrahmanyam A, Biju K P, Rajesh P, Jagadeesh Kumar K, Raveendra Kiran M 2012 Sol. Energ. Mat. Sol. C 101 241
[24]	Zhang M L, Yuan Z H, Ning T, Song J P, Zheng C 2013 Sensor. Actuat. B: Chem. 176 723
[25]	Ramya S, Ruth Nithila S D, George R P, Nanda Gopala K D, Thinaharan C, Kamachi Mudali U 2013 Ceram. Int. 39 1695
[26]	Mostefa-Sba H, Domenichini B, Bourgeois S 1999 Surf. Sci. 437 107
[27]	Jia L C,Wu C C, Han S, Yao N, Li Y Y,Li Z B, Chi B 2011 J. Alloy. Compd. 509 6067.
[28]	Yang X X, Cao C D, Erickson L, Hohn K, Maghirang R, Klabunde K 2009 Appl. Catal. B 91 657
[29]	Kresse G, Furthermuller J 1996 Phys. Rev. B 54 11169
[30]	Monkhorst H J, Pack J D 1998 Phys. Rev. B 13 5188
[31]	Dudarev S L, Botton G A, Savarsov S Y 1998 Phys. Rev. B 57 1505

施引文献

[1]	He Y B, Tilocca A, Dulub O 2009 Nat. Mater. 24 585
[2]	Peng L P, Xia Z C, Yang C Q 2012 Acta Phys. Sin. 61 127104 (in Chinese) [彭丽萍, 夏正才, 杨昌权 2012 61 127104]
[3]	Diebold U 2003 Surf. Sci. Rep. 48 53
[4]	Ganduglia-Pirovano M V, Hofmann A, Sauer J 2007 Surf. Sci. Rep. 62 219
[5]	Pacchioni G 2008 J. Chem. Phys. 128 182505
[6]	Besenbacher F, Lauritsen J V, Linderoth T R 2009 Surf. Sci. 603 1315
[7]	Regan B O, Gratzel M 1991 Nature 353 737
[8]	Fujishima A, Honda K 1972 Nature 238 37
[9]	Chen Q, Cao H H 2004 Chin. Phys. 13 2121
[10]	Muramatsu Y, Jin Q, Fujishima M, Tada H 2012 Appl. Catal. B: Environ. 119 74
[11]	Sun Y B, Zhang X Q, Li G K, Cheng Z H 2012 Chin. Phys. B 21 047503
[12]	Torrell M, Cunha L, Cavaleiro A, Alves E, Barradas N P, Vaz F 2012 Appl. Surf. Sci. 256 6536
[13]	Zhang Z D, Hou Q Y, Li C, Zhao C W 2012 Acta Phys. Sin. 61 117102 (in Chinese) [张振铎, 侯清玉, 李聪, 赵春旺 2012 61 117102]
[14]	Zheng S K, Wu G H, Liu L 2013 Acta Phys. Sin. 62 043102 (in Chinese) [郑树凯, 吴国浩, 刘磊 2013 62 043102]
[15]	Liu G, Wang X W, Wang L Z, Chen Z G, Li F, Qing G, Cheng H M 2009 J. Col. Int. Sci. 334 171
[16]	Wang Z T, Aaron D N, Henderson Michael A, Lyubinetsky I 2012 Phys. Rev. Lett. 109 5
[17]	Zhao Z Y, Liu Q J, Zhu Z Q, Zhang J 2008 Acta Phys. Sin. 57 3760 (in Chinese) [赵宗彦, 柳清菊, 朱忠其, 张瑾 2008 57 3760]
[18]	Asahi R, Morikawa T, Ohwakl T, Aoki K, Taga Y 2001 Science 293 369
[19]	Valentin C D, Finazzi E, Pacchioni G, Selloni A, Livraghi S, Paganini M C, Giamello E 2007 Chem. Phys. 339 44
[20]	Finazzi E, Valentin C D, Selloni A, Pacchioni G 2007 J. Phys. Chem. C 111 9275
[21]	Lee J H, Hevia D F, Selloni A 2013 Phys. Rev. Lett. 110 5
[22]	Sakthivel R, Ntho T, Witcomb M, Scurrell M S 2009 Catal. Lett. 130 341
[23]	Subrahmanyam A, Biju K P, Rajesh P, Jagadeesh Kumar K, Raveendra Kiran M 2012 Sol. Energ. Mat. Sol. C 101 241
[24]	Zhang M L, Yuan Z H, Ning T, Song J P, Zheng C 2013 Sensor. Actuat. B: Chem. 176 723
[25]	Ramya S, Ruth Nithila S D, George R P, Nanda Gopala K D, Thinaharan C, Kamachi Mudali U 2013 Ceram. Int. 39 1695
[26]	Mostefa-Sba H, Domenichini B, Bourgeois S 1999 Surf. Sci. 437 107
[27]	Jia L C,Wu C C, Han S, Yao N, Li Y Y,Li Z B, Chi B 2011 J. Alloy. Compd. 509 6067.
[28]	Yang X X, Cao C D, Erickson L, Hohn K, Maghirang R, Klabunde K 2009 Appl. Catal. B 91 657
[29]	Kresse G, Furthermuller J 1996 Phys. Rev. B 54 11169
[30]	Monkhorst H J, Pack J D 1998 Phys. Rev. B 13 5188
[31]	Dudarev S L, Botton G A, Savarsov S Y 1998 Phys. Rev. B 57 1505

[1]	龚凌云, 张萍, 陈倩, 楼志豪, 许杰, 高峰. Nb⁵⁺掺杂钛酸锶结构与性能的第一性原理研究. , 2021, 70(22): 227101. doi: 10.7498/aps.70.20211241
[2]	丁超, 李卫, 刘菊燕, 王琳琳, 蔡云, 潘沛锋. Sb,S共掺杂SnO2电子结构的第一性原理分析. , 2018, 67(21): 213102. doi: 10.7498/aps.67.20181228
[3]	潘凤春, 徐佳楠, 杨花, 林雪玲, 陈焕铭. 非掺杂锐钛矿相TiO2铁磁性的第一性原理研究. , 2017, 66(5): 056101. doi: 10.7498/aps.66.056101
[4]	苏巧智, 韩清珍, 高锦花, 温浩, 江兆潭. 过渡金属掺杂锐钛矿TiO2(101)表面的改性. , 2017, 66(6): 067101. doi: 10.7498/aps.66.067101
[5]	李聪, 郑友进, 付斯年, 姜宏伟, 王丹. 稀土(La/Ce/Pr/Nd)掺杂锐钛矿相TiO2磁性及光催化活性的第一性原理研究. , 2016, 65(3): 037102. doi: 10.7498/aps.65.037102
[6]	杨彪, 王丽阁, 易勇, 王恩泽, 彭丽霞. C, N, O原子在金属V中扩散行为的第一性原理计算. , 2015, 64(2): 026602. doi: 10.7498/aps.64.026602
[7]	石瑜, 白洋, 莫丽玢, 向青云, 黄亚丽, 曹江利. H掺杂α-Fe2O3的第一性原理研究. , 2015, 64(11): 116301. doi: 10.7498/aps.64.116301
[8]	侯清玉, 赵春旺. 第一性原理研究钨掺杂对锐钛矿物性的影响. , 2015, 64(24): 247201. doi: 10.7498/aps.64.247201
[9]	王涛, 陈建峰, 乐园. I掺杂金红石TiO2(110)面的第一性原理研究. , 2014, 63(20): 207302. doi: 10.7498/aps.63.207302
[10]	谢东, 冷永祥, 黄楠. C掺杂TiO薄膜的制备及其第一性原理研究. , 2013, 62(19): 198103. doi: 10.7498/aps.62.198103
[11]	罗强, 唐斌, 张智, 冉曾令. H2S在Fe(100)面吸附的第一性原理研究. , 2013, 62(7): 077101. doi: 10.7498/aps.62.077101
[12]	张学军, 张光富, 金辉霞, 朱良迪, 柳清菊. N, Co共掺杂锐钛矿相TiO2光催化剂的第一性原理研究. , 2013, 62(1): 017102. doi: 10.7498/aps.62.017102
[13]	郑树凯, 吴国浩, 刘磊. P掺杂锐钛矿相TiO2的第一性原理计算. , 2013, 62(4): 043102. doi: 10.7498/aps.62.043102
[14]	林玲, 朱家杰, 方弘. 金属离子掺杂的Lu2Si2O7的第一性原理研究. , 2013, 62(14): 147101. doi: 10.7498/aps.62.147101
[15]	李聪, 侯清玉, 张振铎, 张冰. Eu掺杂量对锐钛矿相TiO2电子寿命和吸收光谱影响的第一性原理研究. , 2012, 61(7): 077102. doi: 10.7498/aps.61.077102
[16]	王寅, 冯庆, 王渭华, 岳远霞. 碳-锌共掺杂锐钛矿相TiO2 电子结构与光学性质的第一性原理研究. , 2012, 61(19): 193102. doi: 10.7498/aps.61.193102
[17]	李聪, 侯清玉, 张振铎, 赵春旺, 张冰. Sm-N共掺杂对锐钛矿相TiO2的电子结构和吸收光谱影响的第一性原理研究. , 2012, 61(16): 167103. doi: 10.7498/aps.61.167103
[18]	张计划, 丁建文, 卢章辉. Co掺杂MgF2电子结构和光学特性的第一性原理研究. , 2009, 58(3): 1901-1907. doi: 10.7498/aps.58.1901
[19]	彭丽萍, 徐凌, 尹建武. N掺杂锐钛矿TiO2光学性能的第一性原理研究. , 2007, 56(3): 1585-1589. doi: 10.7498/aps.56.1585
[20]	赵宗彦, 柳清菊, 张瑾, 朱忠其. 3d过渡金属掺杂锐钛矿相TiO2的第一性原理研究. , 2007, 56(11): 6592-6599. doi: 10.7498/aps.56.6592

计量

文章访问数: 6213
PDF下载量: 820
被引次数: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

搜索

留言板