{"title":"Adsorption of H2O Molecules Mechanism on Graphene-Like ZnO Monolayer with Promoted Humidity Sensing Performance","authors":"H. Wang, J. Liu, W. Tai, J. Chen","doi":"10.1134/S1990793125700186","DOIUrl":null,"url":null,"abstract":"<p>Density functional calculations have been used to investigate the structure and energies of water adsorbed on the graphene-like zinc oxide monolayer (g-ZnO) in its pristine and defected configuration. The most stable adsorption configuration, charge transfer, and adsorption energy theoretically predicted the improvement on humidity sensing performance. Both adsorption energy and charge transfer of g-ZnO exhibit strong dependency on its structure change and molecule adsorption. It is observed that the H<sub>2</sub>O molecule is weakly adsorbed on the g-ZnO surface and act as charge acceptors for pristine g-ZnO system. However, it is strongly expose adsorption of H<sub>2</sub>O on the monolayer ZnO when introducing a Zn vacancy in the system. The partial density of states (PDOS) upon different configurations performed to analyze water molecule adsorption mechanism. This improved adsorption energy of H<sub>2</sub>O on monolayer ZnO could help in realizing the physical properties and chemical activity of g-ZnO for H<sub>2</sub>O capture.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 2","pages":"507 - 511"},"PeriodicalIF":1.4000,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Russian Journal of Physical Chemistry B","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1134/S1990793125700186","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"PHYSICS, ATOMIC, MOLECULAR & CHEMICAL","Score":null,"Total":0}
引用次数: 0
Abstract
Density functional calculations have been used to investigate the structure and energies of water adsorbed on the graphene-like zinc oxide monolayer (g-ZnO) in its pristine and defected configuration. The most stable adsorption configuration, charge transfer, and adsorption energy theoretically predicted the improvement on humidity sensing performance. Both adsorption energy and charge transfer of g-ZnO exhibit strong dependency on its structure change and molecule adsorption. It is observed that the H2O molecule is weakly adsorbed on the g-ZnO surface and act as charge acceptors for pristine g-ZnO system. However, it is strongly expose adsorption of H2O on the monolayer ZnO when introducing a Zn vacancy in the system. The partial density of states (PDOS) upon different configurations performed to analyze water molecule adsorption mechanism. This improved adsorption energy of H2O on monolayer ZnO could help in realizing the physical properties and chemical activity of g-ZnO for H2O capture.
期刊介绍:
Russian Journal of Physical Chemistry B: Focus on Physics is a journal that publishes studies in the following areas: elementary physical and chemical processes; structure of chemical compounds, reactivity, effect of external field and environment on chemical transformations; molecular dynamics and molecular organization; dynamics and kinetics of photoand radiation-induced processes; mechanism of chemical reactions in gas and condensed phases and at interfaces; chain and thermal processes of ignition, combustion and detonation in gases, two-phase and condensed systems; shock waves; new physical methods of examining chemical reactions; and biological processes in chemical physics.