Water adsorption on ferroelectric PbTiO<sub>3</sub> (001) surface: A density functional theory study

doi:10.1016/j.jcis.2024.09.079

IMR OpenIR

	Water adsorption on ferroelectric PbTiO₃ (001) surface: A density functional theory study
	Ali, Ijaz 1,2; Liu, Jian-An 1,2; Yin, Li-Chang 1,2; Wang, Lianzhou 2,3,4; Liu, Gang 1
通讯作者	Yin, Li-Chang(lcyin@imr.ac.cn) ; Liu, Gang(gangliu@imr.ac.cn)
	2025-01-15
发表期刊	JOURNAL OF COLLOID AND INTERFACE SCIENCE
ISSN	0021-9797
卷号	678 页码:984-991
摘要	In this work, combining the density functional theory (DFT) calculations and the ab initio molecular dynamics (AIMD) simulations, the water adsorption behavior, including the molecular and the dissociative adsorption on the negatively polarized (0 0 1) surface of ferroelectric PbTiO3 was comprehensively studied. Our theoretical results show that the dissociative adsorption of water is more energetically favorable than the molecular adsorption on the pristine PbTiO3 (0 0 1) surface. It has been also found that introducing surface oxygen vacancies (O-V) can enhance the thermodynamic stability of dissociative adsorption of water molecule. The AIMD simulations demonstrate that water molecule can spontaneously dissociate into hydrogen atoms (H) and hydroxyl groups (OH) on the pristine PbTiO3 (0 0 1) surface at room temperature. Moreover, the surface O-V can effectively facilitate the dissociative adsorption of water molecules, leading to a high surface coverage of OH group, thus giving rise to a high reactivity for water splitting on defective PbTiO3 (0 0 1) surface with O-V. Our results not only comprehensively understand the reason for the photocatalytic water oxidation activity of single domain PbTiO3, but also shed light on the development of high performance ferroelectric photocatalysts for water splitting.
关键词	Water adsorption Ferroelectric photocatalyst Oxygen vacancy DFT calculations AIMD PbTiO3
资助者	New Cornerstone Science Foundation through the XPLORER PRIZE
DOI	10.1016/j.jcis.2024.09.079
收录类别	SCI
语种	英语
资助项目	New Cornerstone Science Foundation through the XPLORER PRIZE[172GJHZ2022010MI]
WOS研究方向	Chemistry
WOS类目	Chemistry, Physical
WOS记录号	WOS:001314331900001
出版者	ACADEMIC PRESS INC ELSEVIER SCIENCE
引用统计	被引频次：3[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/189947
专题	中国科学院金属研究所
通讯作者	Yin, Li-Chang; Liu, Gang
作者单位	1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, 72 Wenhua Rd, Shenyang 110016, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, 72 Wenhua Rd, Shenyang 110016, Peoples R China 3.Univ Queensland, Nanomat Ctr, Sch Chem Engn, Brisbane, Qld 4072, Australia 4.Univ Queensland, Australian Inst Bioengn & Nanotechnol, Brisbane, Qld 4072, Australia
推荐引用方式 GB/T 7714	Ali, Ijaz,Liu, Jian-An,Yin, Li-Chang,et al. Water adsorption on ferroelectric PbTiO₃ (001) surface: A density functional theory study[J]. JOURNAL OF COLLOID AND INTERFACE SCIENCE,2025,678:984-991.
APA	Ali, Ijaz,Liu, Jian-An,Yin, Li-Chang,Wang, Lianzhou,&Liu, Gang.(2025).Water adsorption on ferroelectric PbTiO₃ (001) surface: A density functional theory study.JOURNAL OF COLLOID AND INTERFACE SCIENCE,678,984-991.
MLA	Ali, Ijaz,et al."Water adsorption on ferroelectric PbTiO₃ (001) surface: A density functional theory study".JOURNAL OF COLLOID AND INTERFACE SCIENCE 678(2025):984-991.