{"title":"Metal-enhanced carbon-nitrogen material for selective detection of hazardous gases: Insights from interface electronic states","authors":"","doi":"10.1016/j.surfin.2024.105097","DOIUrl":null,"url":null,"abstract":"<div><p>In this study, utilizing density functional theory, the C<sub>3</sub>N<sub>1</sub> monolayer modified by Ir, Pd, Pt, and Rh atoms (Ir/Pd/Pt/Rh-C<sub>2</sub>N<sub>1</sub>) was chosen for selective adsorption of C<sub>2</sub>H<sub>2</sub> amidst multiple gases (H<sub>2</sub>O, C<sub>2</sub>H<sub>2</sub>, and C<sub>4</sub>H<sub>10</sub>O<sub>2</sub>). According to the results of cohesive energy and <em>ab initio</em> molecular dynamics simulations, it is indicated that precious metal atoms can be stably anchored on the monolayer while enhancing the conductivity of the material The analysis of the electrostatic potential and work function determined the highly active sites and electron release capacity. In addition, the adsorption energy and distance disclosed the gas-solid interface structure of multiple gases on the Ir/Pd/Pt/Rh-C<sub>2</sub>N<sub>1</sub> monolayer. Importantly, C<sub>2</sub>H<sub>2</sub> exhibits strong responses to p-type semiconductor Pt-C<sub>2</sub>N<sub>1</sub> and n-type semiconductor Ir-C<sub>2</sub>N<sub>1</sub>, respectively. Crystal Orbital Hamilton Population reveals the difference in adsorption energy due to modifications involving four precious metals. Interestingly, for the first time, the density of states calculation reveals that under the coexistence of multiple gases, the Pt/Ir-C<sub>2</sub>N<sub>1</sub> monolayer effectively eliminates the interference of other gases and has a unique response only to C<sub>2</sub>H<sub>2</sub>. In real situations, with the basis of Gibbs free energy and Einstein's law of diffusion, it was determined that Pt-C<sub>2</sub>N<sub>1</sub> and Ir-C<sub>2</sub>N<sub>1</sub> showed excellent hydrophobicity, a wider temperature range, and a low diffusion activation energy barrier. In summary, Pt-C<sub>2</sub>N<sub>1</sub> and Ir-C<sub>2</sub>N<sub>1</sub> detect C<sub>2</sub>H<sub>2</sub> without interference, maintaining fundamental principles, responsiveness, stability, and versatility unaffected by external factors.</p></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":null,"pages":null},"PeriodicalIF":5.7000,"publicationDate":"2024-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Surfaces and Interfaces","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2468023024012537","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
In this study, utilizing density functional theory, the C3N1 monolayer modified by Ir, Pd, Pt, and Rh atoms (Ir/Pd/Pt/Rh-C2N1) was chosen for selective adsorption of C2H2 amidst multiple gases (H2O, C2H2, and C4H10O2). According to the results of cohesive energy and ab initio molecular dynamics simulations, it is indicated that precious metal atoms can be stably anchored on the monolayer while enhancing the conductivity of the material The analysis of the electrostatic potential and work function determined the highly active sites and electron release capacity. In addition, the adsorption energy and distance disclosed the gas-solid interface structure of multiple gases on the Ir/Pd/Pt/Rh-C2N1 monolayer. Importantly, C2H2 exhibits strong responses to p-type semiconductor Pt-C2N1 and n-type semiconductor Ir-C2N1, respectively. Crystal Orbital Hamilton Population reveals the difference in adsorption energy due to modifications involving four precious metals. Interestingly, for the first time, the density of states calculation reveals that under the coexistence of multiple gases, the Pt/Ir-C2N1 monolayer effectively eliminates the interference of other gases and has a unique response only to C2H2. In real situations, with the basis of Gibbs free energy and Einstein's law of diffusion, it was determined that Pt-C2N1 and Ir-C2N1 showed excellent hydrophobicity, a wider temperature range, and a low diffusion activation energy barrier. In summary, Pt-C2N1 and Ir-C2N1 detect C2H2 without interference, maintaining fundamental principles, responsiveness, stability, and versatility unaffected by external factors.
期刊介绍:
The aim of the journal is to provide a respectful outlet for ''sound science'' papers in all research areas on surfaces and interfaces. We define sound science papers as papers that describe new and well-executed research, but that do not necessarily provide brand new insights or are merely a description of research results.
Surfaces and Interfaces publishes research papers in all fields of surface science which may not always find the right home on first submission to our Elsevier sister journals (Applied Surface, Surface and Coatings Technology, Thin Solid Films)