Modulation of charge in C_(9)N_(4) monolayer for a highcapacity hydrogen storage as a switchable strategy  

作　　者：Lin Ju Junxian Liu Minghui Wang Shenbo Yang Shuli Liu 

机构地区：[1]School of Physics and Electric Engineering,Anyang Normal University,Anyang 455000,China [2]School of Mechanical,Medical and Process Engineering,Queensland University of Technology,Brisbane QLD 4001,Australia [3]Hongzhiwei Technology(Shanghai)Co.Ltd.,1599 Xinjinqiao Road,Pudong,Shanghai 201206,China

出　　处：《Frontiers of physics》2024年第4期47-55,共9页物理学前沿（英文版）

基　　金：The work was founded by Henan Scientific Research Fund for Returned Scholars,the Young Scientist Project of Henan Province(Grant No.225200810103);the Program for Science&Technology Innovation Talents in Universities of Henan Province(Grant No.24HASTIT013);Henan College Key Research Project(Grant No.24A430002);the Natural Science Foundation of Henan Province(Grant No.232300420128);the Scientific Research Innovation Team Project of Anyang Normal University(Grant No.2023AYSYKYCXTD04);the College Students Innovation Fund of Anyang Normal University(Grant No.202310479077).

摘　　要：Developing advanced hydrogen storage materials with high capacity and efficient reversibility is a crucial aspect for utilizing hydrogen source as a promising alternate to fossil fuels.In this paper,we have systematically investigated the hydrogen storage properties of neutral and negatively charged C_(9)N_(4) monolayer based on density functional theory(DFT).Our foundings indicate that injecting additional electrons into the adsorbent significantly boosts the adsorption capacity of C_(9)N_(4) monolayer to H2 molecules.The gravimetric density of negatively charged C_(9)N_(4) monolayer can reach up to 10.80 wt% when fully covered with hydrogen.Unlike other hydrogen storage methods,the storage and release processes happen automatically upon introducing or removing extra electrons.Moreover,these operations can be easily adjusted through activating or deactivating the charging voltage.As a result,the method is easily reversible and has tunable kinetics without requiring particular activators.Significantly,C_(9)N_(4) is proved to be a suitable candidate for efficient electron injection/release due to its well electrical conductivity.Our work can serve as a valuable guide in the quest for a novel category of materials for hydrogen storage with high capacity.

关 键 词：hydrogen storage C_(9)N_(4)monolayer charge modulation density functional theory 

分 类 号：O64[理学—物理化学]