Chenghao Yang, Yanqing Shen, Kexin Wang, Xiangqian Jiang, Long Pang, E. Peng, Zhongxiang Zhou
{"title":"5 - siasp单层：一种具有光催化全水分解潜力的高度稳定的五边形三元材料","authors":"Chenghao Yang, Yanqing Shen, Kexin Wang, Xiangqian Jiang, Long Pang, E. Peng, Zhongxiang Zhou","doi":"10.1007/s10562-025-05015-7","DOIUrl":null,"url":null,"abstract":"<div><p>Currently, photocatalysts that can effectively promote overall water splitting and regulate hydrogen or oxygen release reactions using certain means remain a research hotspot. Based on first principles calculations, we theoretically predict a two-dimensional material called penta-SiAsP with a pentagonal structure. The phonon spectrum, formation energy, binding energy, and ab initio molecular dynamics calculations demonstrate that penta-SiAsP has stability. Under a certain range of electric field applied, the bandgap can still remain unchanged. Even under a certain biaxial strain, penta-SiAsP can still meet the requirements for overall water splitting in different pH ranges with respect to the band edge. Besides, tensile strain can effectively improve the light absorption performance of penta-SiAsP. Under pH 0 and pH 14 conditions, penta-SiAsP can spontaneously undergo photocatalytic water splitting. When pH 7, additional voltages of 0.79 and 0.76 V are required for hydrogen and oxygen evolution reactions. Penta-SiAsP exhibits resistance to photoinduced corrosion. The products of hydrogen and oxygen can be quickly separated from the photocatalyst. This study predicts a novel two-dimensional material with a ternary pentagonal structure and finds that it has potential for application in the field of photocatalysis, further expanding the research field of the pentagonal structured two-dimensional material family.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":"155 6","pages":""},"PeriodicalIF":2.3000,"publicationDate":"2025-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Penta-SiAsP Monolayer: A Highly Stable Pentagonal Ternary Material with Photocatalytic Potential for Overall Water Splitting\",\"authors\":\"Chenghao Yang, Yanqing Shen, Kexin Wang, Xiangqian Jiang, Long Pang, E. Peng, Zhongxiang Zhou\",\"doi\":\"10.1007/s10562-025-05015-7\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Currently, photocatalysts that can effectively promote overall water splitting and regulate hydrogen or oxygen release reactions using certain means remain a research hotspot. Based on first principles calculations, we theoretically predict a two-dimensional material called penta-SiAsP with a pentagonal structure. The phonon spectrum, formation energy, binding energy, and ab initio molecular dynamics calculations demonstrate that penta-SiAsP has stability. Under a certain range of electric field applied, the bandgap can still remain unchanged. Even under a certain biaxial strain, penta-SiAsP can still meet the requirements for overall water splitting in different pH ranges with respect to the band edge. Besides, tensile strain can effectively improve the light absorption performance of penta-SiAsP. Under pH 0 and pH 14 conditions, penta-SiAsP can spontaneously undergo photocatalytic water splitting. When pH 7, additional voltages of 0.79 and 0.76 V are required for hydrogen and oxygen evolution reactions. Penta-SiAsP exhibits resistance to photoinduced corrosion. The products of hydrogen and oxygen can be quickly separated from the photocatalyst. This study predicts a novel two-dimensional material with a ternary pentagonal structure and finds that it has potential for application in the field of photocatalysis, further expanding the research field of the pentagonal structured two-dimensional material family.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>\",\"PeriodicalId\":508,\"journal\":{\"name\":\"Catalysis Letters\",\"volume\":\"155 6\",\"pages\":\"\"},\"PeriodicalIF\":2.3000,\"publicationDate\":\"2025-04-28\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Catalysis Letters\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s10562-025-05015-7\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Catalysis Letters","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s10562-025-05015-7","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Penta-SiAsP Monolayer: A Highly Stable Pentagonal Ternary Material with Photocatalytic Potential for Overall Water Splitting
Currently, photocatalysts that can effectively promote overall water splitting and regulate hydrogen or oxygen release reactions using certain means remain a research hotspot. Based on first principles calculations, we theoretically predict a two-dimensional material called penta-SiAsP with a pentagonal structure. The phonon spectrum, formation energy, binding energy, and ab initio molecular dynamics calculations demonstrate that penta-SiAsP has stability. Under a certain range of electric field applied, the bandgap can still remain unchanged. Even under a certain biaxial strain, penta-SiAsP can still meet the requirements for overall water splitting in different pH ranges with respect to the band edge. Besides, tensile strain can effectively improve the light absorption performance of penta-SiAsP. Under pH 0 and pH 14 conditions, penta-SiAsP can spontaneously undergo photocatalytic water splitting. When pH 7, additional voltages of 0.79 and 0.76 V are required for hydrogen and oxygen evolution reactions. Penta-SiAsP exhibits resistance to photoinduced corrosion. The products of hydrogen and oxygen can be quickly separated from the photocatalyst. This study predicts a novel two-dimensional material with a ternary pentagonal structure and finds that it has potential for application in the field of photocatalysis, further expanding the research field of the pentagonal structured two-dimensional material family.
期刊介绍：
Catalysis Letters aim is the rapid publication of outstanding and high-impact original research articles in catalysis. The scope of the journal covers a broad range of topics in all fields of both applied and theoretical catalysis, including heterogeneous, homogeneous and biocatalysis.
The high-quality original research articles published in Catalysis Letters are subject to rigorous peer review. Accepted papers are published online first and subsequently in print issues. All contributions must include a graphical abstract. Manuscripts should be written in English and the responsibility lies with the authors to ensure that they are grammatically and linguistically correct. Authors for whom English is not the working language are encouraged to consider using a professional language-editing service before submitting their manuscripts.
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