Density Functional Theory Study of H2O Adsorption and Decomposition

Chinese Journal of Catalysis ›› 2009, Vol. 30 ›› Issue (4): 328-334.

• Articles • Previous Articles Next Articles

Density Functional Theory Study of H2O Adsorption and Decomposition

YANG Yali1, LU Chunhai2, HUANG Juan3, LI Yi1, CHEN Wenkai1,*

1Department of Chemistry, Fuzhou University, Fuzhou 350108, Fujian, China; 2China Academy of Engineering Physics, Mianyang 621900, Sichuan, China; 3Xingan No. 2 Middle School, Xingan 331300, Jiangxi, China

Received:2009-04-25 Online:2009-04-25 Published:2013-01-21

Abstract

Abstract: Water adsorption on cubic ZrO2(110) surface was studied by the DFT method. The predicted adsorption energy is 150.5 kJ/mol for the stable model. To investigate the effect of surface hydroxyl groups on the catalytic properties of ZrO2, the density of states and charge population before and after water adsorption were also analyzed.

Key words: water, zirconium dioxide, density functional theory, adsorption, decomposition

YANG Yali;LU Chunhai;HUANG Juan;LI Yi;CHEN Wenkai;*. Density Functional Theory Study of H2O Adsorption and Decomposition[J]. Chinese Journal of Catalysis, 2009, 30(4): 328-334.

×
share this article

Add to citation manager EndNote|Ris|BibTeX

URL: https://www.cjcatal.com/EN/

https://www.cjcatal.com/EN/Y2009/V30/I4/328

[1]	Jing Shi, Yu-Hua Guo, Fei Xie, Ming-Tian Zhang, Hong-Tao Zhang. Electronic effects of redox-active ligands on ruthenium-catalyzed water oxidation [J]. Chinese Journal of Catalysis, 2023, 52(9): 271-279.
[2]	Jin-Nian Hu, Ling-Chan Tian, Haiyan Wang, Yang Meng, Jin-Xia Liang, Chun Zhu, Jun Li. Theoretical screening of single-atom electrocatalysts of MXene-supported 3d-metals for efficient nitrogen reduction [J]. Chinese Journal of Catalysis, 2023, 52(9): 252-262.
[3]	Wei Qiao, Lice Yu, Jinfa Chang, Fulin Yang, Ligang Feng. Efficient bi-functional catalysis of coupled MoSe₂ nanosheet/Pt nanoparticles for methanol-assisted water splitting [J]. Chinese Journal of Catalysis, 2023, 51(8): 113-123.
[4]	Xiaohan Wang, Han Tian, Xu Yu, Lisong Chen, Xiangzhi Cui, Jianlin Shi. Advances and insights in amorphous electrocatalyst towards water splitting [J]. Chinese Journal of Catalysis, 2023, 51(8): 5-48.
[5]	Lu Cheng, Xuning Chen, P. Hu, Xiao-Ming Cao. Advantages and limitations of hydrogen peroxide for direct oxidation of methane to methanol at mono-copper active sites in Cu-exchanged zeolites [J]. Chinese Journal of Catalysis, 2023, 51(8): 135-144.
[6]	Chun Yin, Fulin Yang, Shuli Wang, Ligang Feng. Heterostructured NiSe₂/MoSe₂ electronic modulation for efficient electrocatalysis in urea assisted water splitting reaction [J]. Chinese Journal of Catalysis, 2023, 51(8): 225-236.
[7]	Zhaochun Liu, Xue Zong, Dionisios G. Vlachos, Ivo A. W. Filot, Emiel J. M. Hensen. A computational study of electrochemical CO₂ reduction to formic acid on metal-doped SnO₂ [J]. Chinese Journal of Catalysis, 2023, 50(7): 249-259.
[8]	Liyuan Gong, Ying Wang, Jie Liu, Xian Wang, Yang Li, Shuai Hou, Zhijian Wu, Zhao Jin, Changpeng Liu, Wei Xing, Junjie Ge. Reshaping the coordination and electronic structure of single atom sites on the right branch of ORR volcano plot [J]. Chinese Journal of Catalysis, 2023, 50(7): 352-360.
[9]	Shipeng Geng, Liming Chen, Haixin Chen, Yi Wang, Zhao-Bin Ding, Dandan Cai, Shuqin Song. Revealing the electrocatalytic mechanism of layered crystalline CoMoO₄ for water splitting: A theoretical study from facet selecting to active site engineering [J]. Chinese Journal of Catalysis, 2023, 50(7): 334-342.
[10]	Yuannan Wang, Lina Wang, Kexin Zhang, Jingyao Xu, Qiannan Wu, Zhoubing Xie, Wei An, Xiao Liang, Xiaoxin Zou. Electrocatalytic water splitting over perovskite oxide catalysts [J]. Chinese Journal of Catalysis, 2023, 50(7): 109-125.
[11]	Sang Eon Jun, Sungkyun Choi, Jaehyun Kim, Ki Chang Kwon, Sun Hwa Park, Ho Won Jang. Non-noble metal single atom catalysts for electrochemical energy conversion reactions [J]. Chinese Journal of Catalysis, 2023, 50(7): 195-214.
[12]	Bin Chen, Ya-Fei Jiang, Hai Xiao, Jun Li. Bimetallic single-cluster catalysts anchored on graphdiyne for alkaline hydrogen evolution reaction [J]. Chinese Journal of Catalysis, 2023, 50(7): 306-313.
[13]	Keshia Saradima Indriadi, Peijie Han, Shipeng Ding, Bingqing Yao, Shinya Furukawa, Qian He, Ning Yan. Highly dispersed Pt boosts active Fe_xN formation in ammonia decomposition [J]. Chinese Journal of Catalysis, 2023, 50(7): 297-305.
[14]	Run Jiang, Zelong Qiao, Haoxiang Xu, Dapeng Cao. Defect engineering of Fe-N-C single-atom catalysts for oxygen reduction reaction [J]. Chinese Journal of Catalysis, 2023, 48(5): 224-234.
[15]	Zheng-Qing Huang, Shu-Yue He, Tao Ban, Xin Gao, Yun-Hua Xu, Chun-Ran Chang. Mechanistic and microkinetic study of nonoxidative coupling of methane on Pt-Cu alloy catalysts: From single-atom sites to single-cluster sites [J]. Chinese Journal of Catalysis, 2023, 48(5): 90-100.

Density Functional Theory Study of H2O Adsorption and Decomposition

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

share this article

References

Related Articles 15

Recommended Articles

Metrics