Water adsorption on ferroelectric PbTiO3 (001) surface: A density functional theory study
文献类型：期刊论文
| 作者 | Ali, Ijaz1,2; Liu, Jian-An1,2; Yin, Li-Chang1,2; Wang, Lianzhou2,3,4; Liu, Gang1 |
| 刊名 | JOURNAL OF COLLOID AND INTERFACE SCIENCE
 |
| 出版日期 | 2025-01-15 |
| 卷号 | 678页码:984-991 |
| 关键词 | Water adsorption Ferroelectric photocatalyst Oxygen vacancy DFT calculations AIMD PbTiO3 |
| ISSN号 | 0021-9797 |
| DOI | 10.1016/j.jcis.2024.09.079 |
| 通讯作者 | Yin, Li-Chang(lcyin@imr.ac.cn) ; Liu, Gang(gangliu@imr.ac.cn) |
| 英文摘要 | 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. |
| 资助项目 | New Cornerstone Science Foundation through the XPLORER PRIZE[172GJHZ2022010MI] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:001314331900001 |
| 出版者 | ACADEMIC PRESS INC ELSEVIER SCIENCE |
| 资助机构 | New Cornerstone Science Foundation through the XPLORER PRIZE |
| 源URL |  |
| 专题 | 金属研究所_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. |
入库方式： OAI收割
来源：金属研究所
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