Density Functional Theory Study of CO2 and H2O Adsorption on a Monoclinic WO3(001) Surface

doi:10.1007/s40242-017-6378-5

Abstract

Abstract:

Understanding the interaction of WO₃ with CO₂ and H₂O is vital for clarifying its role in the photocatalytic reduction of CO₂. In this study, we employed density functional theory to investigate the interaction of CO₂ and H₂O with both perfect and defective monoclinic WO₃(001) surfaces. The interactions of co-adsorbed CO₂ and H₂O were also studied. The major finding is that the presence of oxygen vacancies and co-adsorbed CO₂ or H₂O can significantly increase the stability of CO₂ and H₂O on the WO₃(001) surface. A defective WO₃(001) surface is more capable of adsorbing a single CO₂ or H₂O molecule than a perfect WO₃(001) surface, and H₂O adsorbed onto a defective WO₃(001) surface spontaneously dissociates into a hydrogen atom and a hydroxy group. The presence of co-adsorbed H₂O can increase the stability of CO₂ on the WO₃(001) surface, while the presence of the co-adsorbed CO₂ can increase the stability of H₂O on WO₃(001) surface. The analysis of the bonding mechanisms shows that the charge redistribution between the adsorbate and the WO₃(001) surface containing oxygen vacancies and co-adsorbed CO₂ or H₂O is stronger than that between the adsorbate and the perfect WO₃(001) surface; thus, adsorption energy is higher in the former case. The results will be useful for designing WO₃ photocatalysts, as well as for an atomistic-level understanding of the photocatalytic reduction of CO₂.

Key words: Density functional theory, Carbon dioxide, Water, Adsorption, Tungsten trioxide, Photocatalysis

LIU Li, LIN Maohai, LIU Zhongbo, SUN Honggang, ZHAO Xian. Density Functional Theory Study of CO₂ and H₂O Adsorption on a Monoclinic WO₃(001) Surface[J]. Chemical Research in Chinese Universities, 2017, 33(2): 255-260.

References

[1] Cox P. M., Betts R. A., Jones C. D., Spall S. A., Nature, 2000, 408(6809), 184
[2] Houghton J., Rep. Prog. Phys., 2005, 68(6), 1343
[3] Karl T. R., Trenberth K. E., Science, 2003, 302(5651), 1719
[4] Tahir M., Amin N. S., Energ. Convers. Manage., 2013, 76, 194
[5] Navalon S. Dhakshinamoorthy A., Alvaro M., Garcia H., Chemsuschem, 2013, 6(4), 562
[6] Habisreutinger S. N., Schmidt-Mende L., Stolarczyk J. K., Angew. Chem. Int. Edit., 2013, 52(29), 7372
[7] Zheng Y., Pan Z., Wang X., Chin. J. Catal., 2013, 34(3), 524
[8] Hong J., Zhang W., Ren J., Xu R., Anal. Methods, 2013, 5(5), 1086
[9] Mao J., Li K., Peng T., Catal. Sci. Technol., 2013, 3(10), 2481
[10] Kukkola J., Maklin J., Halonen N., Kyllonen T., Toth G., Szabo M., Shchukarev A., Mikkola J. P., Jantunen H., Kordas K., Sensor Actuat. B:Chem., 2011, 153(2), 293
[11] Vemuri R. S., Bharathi K. K., Gullapalli S. K., Ramana C. V., ACS Appl. Mater. Inter., 2010, 2(9), 2623
[12] Vemuri R. S., Engelhard M. H., Ramana C. V., ACS Appl. Mater. Inter., 2012, 4(3), 1371
[13] Amano F., Ishinaga E., Yamakata A., J. Phys. Chem. C, 2013, 117(44), 22584
[14] Chen X., Zhou Y., Liu Q., Li Z., Liu J., Zou Z., ACS Appl. Mater. Inter., 2012, 4(7), 3372
[15] Xie Y. P., Liu G., Yin L., Cheng H. M., J. Mater. Chem., 2012, 22(14), 6746
[16] Campbell C. T., Peden C. H. F., Science, 2005, 309(5735), 713
[17] Lee J., Sorescu D. C., Deng X., J. Am. Chem. Soc., 2011, 133(26), 10066
[18] Indrakanti V. P., Kubicki J. D., Schobert H. H., Fuel Process. Technol., 2011, 92(4), 805
[19] He H., Zapol P., Curtiss L. A., J. Phys. Chem. C, 2010, 114(49), 21474
[20] Pipornpong W., Wanbayor R., Ruangpornvisuti V., Appl. Surf. Sci., 2011, 257(24), 10322
[21] Oliver P. M., Parker S. C., Egdell R. G. Jones F. H., J. Chem. Soc., Faraday Trans., 1996, 92, 2049
[22] Lambert-Mauriat C., Oison V., Saadi L., Aguir K., Surf. Sci., 2012, 606, 40
[23] Jones F. H., Rawlings K., Foord J. S., Cox P. A., Egdell R. G., Pethica J. B., Wanklyn B. M. R., Phys. Rev. B, 1995, 52, R14392
[24] Gholizadeh R., Yu Y. X., Appl. Surf. Sci., 2015, 357, 1187
[25] Wu D. L., Jiang W., Liu X. Q., Qiu N. X., Xue Y., Chem. Res. Chinese Universities, 2016, 32(1), 118
[26] Zhang H., Zhang H. M., Wang L. J., Shen J. Y., Chem. J. Chinese Universities, 2016, 37(9), 1660
[27] Payne M. C., Teter M. P., Allan D. C., Arias T. A., Joannopoulos J. D., Rev. Mod. Phys., 1992, 64, 1045
[28] Ceperley D. M., Alder B., J. Phys. Rev. Lett., 1980, 45(7), 566
[29] Perdew J. P., Zunger A., Phys. Rev. B, 1981, 23, 5048
[30] Segall M., Lindan P., Probert M., Pickard C., Hasnip P., Clark S., Payne M., J. Phys. Condens. Matter., 2002, 14, 2717
[31] Vanderbilt D., Phys. Rev. B, 1990, 41, 7892
[32] Monkhorst H. J., Pack J. D., Phys. Rev. B, 1976, 13(12), 5188
[33] Hahn K. R., Iannuzzi M., Seitsonen A. P., Hutter, J., J. Phys. Chem. C, 2013, 117(4), 1701
[34] Zhao Z., Li Z., Zou Z., J. Phys. Chem. C, 2012, 116(13), 7430
[35] Loopstra B. O., Rietveld H. M., Acta Cryst., 1969, B25, 1420
[36] Levy M., Pagnier T., Sensor. Actuat. B, 2007, 126, 204
[37] Sun X. L., Huo R. P., Bu Y. X., Li J. L., Chem. J. Chinese Universities, 2015, 36(8), 1570
[38] Yu Y. X., ACS Appl. Mater. Inter., 2014, 6, 16267
[39] Yu Y. X., J. Mater. Chem. A, 2014, 2, 8910
[40] Gao H. W., Pishney S., Janik M. J., Surf. Sci., 2013, 609, 140

Density Functional Theory Study of CO₂ and H₂O Adsorption on a Monoclinic WO₃(001) Surface

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments

[1]	ZHENG Meng, WANG Jin. Regulating the Oxygen Affinity of Single Atom Catalysts by Dual-atom Design for Enhanced Oxygen Reduction Reaction Activity [J]. Chemical Research in Chinese Universities, 2022, 38(5): 1275-1281.
[2]	ZHANG Xinyu, TANG Pengpeng, ZHAI Guangyao, LIN Xiu, ZHANG Qiang, CHEN Jiesheng, WEI Xiao. Regulating Phase Junction and Oxygen Vacancies of TiO₂ Nanoarrays for Boosted Photoelectrochemical Water Oxidation [J]. Chemical Research in Chinese Universities, 2022, 38(5): 1292-1300.
[3]	SONG Weiyu, LV Xintong, GAO Yang, WANG Lu. Photocatalytic HER Performance of TiO₂-supported Single Atom Catalyst Based on Electronic Regulation:A DFT Study [J]. Chemical Research in Chinese Universities, 2022, 38(4): 1025-1031.
[4]	DU Shihao, BIAN Xuanang, ZHAO Yunxuan, SHI Run, and ZHANG Tierui. Progress and Prospect of Photothermal Catalysis [J]. Chemical Research in Chinese Universities, 2022, 38(3): 723-734.
[5]	ZHANG Ziqi, WANG Hanbo, LI Yuxin, XIE Minggang, LI Chunguang, LU Haiyan, PENG Yu, and SHI Zhan. Confined Pyrolysis Synthesis of Well-dispersed Cobalt Copper Bimetallic Three-dimensional N-Doped Carbon Framework as Efficient Water Splitting Electrocatalyst [J]. Chemical Research in Chinese Universities, 2022, 38(3): 750-757.
[6]	WEI Dawei, ZHANG Guangjie, LU Xiaoquan, and QIU Xiaohui. Friction of MoO₃ Nanoflakes on Graphite Surface with an Ace-like Intercalation Layer [J]. Chemical Research in Chinese Universities, 2022, 38(3): 769-773.
[7]	SONG Lili, LI Hui, LI Ting, XU Jiaquan and CHEN Huanwen. Sequential Speciation Analysis of Heavy Metals in Drinking Water Pipe Scales by Mass Spectrometry [J]. Chemical Research in Chinese Universities, 2022, 38(3): 774-781.
[8]	SONG Jialong, WANG Zitao, LIU Yaozu, TUO Chao, WANG Yujie, FANG Qianrong, and QIU Shilun. A Three-dimensional Covalent Organic Framework for CO₂ Uptake and Dyes Adsorption [J]. Chemical Research in Chinese Universities, 2022, 38(3): 834-837.
[9]	LIU Shujing, GUO Jia. Two-dimensional Covalent Organic Frameworks: Intrinsic Synergy Promoting Photocatalytic Hydrogen Evolution [J]. Chemical Research in Chinese Universities, 2022, 38(2): 373-381.
[10]	DI Zhengyi, MAO Yining, YUAN Heng, ZHOU Yan, JIN Jun, LI Cheng-Peng. Covalent Organic Frameworks(COFs) for Sequestration of⁹⁹TcO₄^– [J]. Chemical Research in Chinese Universities, 2022, 38(2): 290-295.
[11]	QIN Xudong, TANG Xiaohui, MA Yu, XU Hong, XU Qing, YANG Weiting, GU Cheng. Decorating Covalent Organic Frameworks with High-density Chelate Groups for Uranium Extraction [J]. Chemical Research in Chinese Universities, 2022, 38(2): 433-439.
[12]	WANG Tianxiong, MU Zhenjie, DING Xuesong and HAN Baohang. Functionalized COFs with Quaternary Phosphonium Salt for Versatilely Catalyzing Chemical Transformations of CO₂ [J]. Chemical Research in Chinese Universities, 2022, 38(2): 446-455.
[13]	ZHANG Jianhui, LIU Jianchuan, LIU Yaozu, WANG Yujie, FANG Qianrong, QIU Shilun. A Two-dimensional Covalent Organic Framework for Iodine Adsorption [J]. Chemical Research in Chinese Universities, 2022, 38(2): 456-460.
[14]	WANG Yuwen, CHENG Tiexin, ZHOU Guangdong. Study on the Mechanism of Asphaltenes Reducing Oil-Water Interfacial Tension [J]. Chemical Research in Chinese Universities, 2022, 38(2): 616-621.
[15]	HUANG Luoyi, SUN Xiang, CHEN Mengyi, YAN Pengcheng, WANG Chaojie. Theoretical Study on the Structures, Spectral Properties, and Drugability of Xenicane-type Diterpenoids from Dictyota dichotoma [J]. Chemical Research in Chinese Universities, 2022, 38(2): 622-631.