Matches in SemOpenAlex for { <https://semopenalex.org/work/W4220952218> ?p ?o ?g. }
- W4220952218 endingPage "152960" @default.
- W4220952218 startingPage "152960" @default.
- W4220952218 abstract "Advanced research to design new two-dimensional materials with high capacity and efficient reversibility is one of the essential strategies for developing hydrogen storage applications. By employing density functional theory (DFT) and ab-initio molecular dynamic (AIMD) calculations comprising van der Waals interactions, we systematically studied the structural stability, electronic properties and the hydrogen storage properties of the pure beryllium carbide (Be2C) monolayer. Our results demonstrate that binding energies of H2 molecules in this system are exactly located in the desirable energy range. Furthermore, the stabilization of hydrogen by metal-decoration of Be2C on both sides was improved in comparison to that of pristine Be2C. [email protected]2C and [email protected]2C were able to host up to 16 molecules of hydrogen reaching a gravimetric capacity of 10.21 and 8.48 wt%, respectively. The desorption temperature (TD) was found much higher than the critical point of hydrogen. In addition, the TD estimates were validated by AIMD simulations of hydrogenated [email protected]2C and [email protected]2C. Thus, the Li/[email protected]2C system can be a promising candidate for the experimental setup for hydrogen storage." @default.
- W4220952218 created "2022-04-03" @default.
- W4220952218 creator A5008971620 @default.
- W4220952218 creator A5018104453 @default.
- W4220952218 creator A5024644703 @default.
- W4220952218 creator A5035273604 @default.
- W4220952218 creator A5037397919 @default.
- W4220952218 creator A5042093703 @default.
- W4220952218 creator A5051865395 @default.
- W4220952218 creator A5066677378 @default.
- W4220952218 date "2022-07-01" @default.
- W4220952218 modified "2023-10-18" @default.
- W4220952218 title "Design of metal-decorated beryllium carbide (Be2C) as a high-capacity hydrogen storage material with strong adsorption characteristics" @default.
- W4220952218 cites W1968329568 @default.
- W4220952218 cites W1970602067 @default.
- W4220952218 cites W1981158529 @default.
- W4220952218 cites W1989612432 @default.
- W4220952218 cites W1994753552 @default.
- W4220952218 cites W2000791207 @default.
- W4220952218 cites W2002875033 @default.
- W4220952218 cites W2011866185 @default.
- W4220952218 cites W2017196167 @default.
- W4220952218 cites W2022085321 @default.
- W4220952218 cites W2028056984 @default.
- W4220952218 cites W2030976617 @default.
- W4220952218 cites W2043735901 @default.
- W4220952218 cites W2072935319 @default.
- W4220952218 cites W2077918734 @default.
- W4220952218 cites W2082026322 @default.
- W4220952218 cites W2090863149 @default.
- W4220952218 cites W2140886907 @default.
- W4220952218 cites W2143177329 @default.
- W4220952218 cites W2150315430 @default.
- W4220952218 cites W2167897131 @default.
- W4220952218 cites W2568277429 @default.
- W4220952218 cites W2604350704 @default.
- W4220952218 cites W2742466620 @default.
- W4220952218 cites W2768084365 @default.
- W4220952218 cites W2782253286 @default.
- W4220952218 cites W2795692364 @default.
- W4220952218 cites W2804354414 @default.
- W4220952218 cites W2883431196 @default.
- W4220952218 cites W2969890216 @default.
- W4220952218 cites W2971240909 @default.
- W4220952218 cites W2991225846 @default.
- W4220952218 cites W2992462999 @default.
- W4220952218 cites W3027806091 @default.
- W4220952218 cites W3031274859 @default.
- W4220952218 cites W3035599688 @default.
- W4220952218 cites W3038572480 @default.
- W4220952218 cites W3082415382 @default.
- W4220952218 cites W3099286460 @default.
- W4220952218 cites W3103908306 @default.
- W4220952218 cites W3105702240 @default.
- W4220952218 cites W3113060295 @default.
- W4220952218 cites W3152497638 @default.
- W4220952218 cites W3153973272 @default.
- W4220952218 cites W3154777774 @default.
- W4220952218 cites W3160350248 @default.
- W4220952218 cites W3163240682 @default.
- W4220952218 cites W3168968376 @default.
- W4220952218 cites W3172338185 @default.
- W4220952218 cites W3194437017 @default.
- W4220952218 cites W4252605489 @default.
- W4220952218 doi "https://doi.org/10.1016/j.apsusc.2022.152960" @default.
- W4220952218 hasPublicationYear "2022" @default.
- W4220952218 type Work @default.
- W4220952218 citedByCount "13" @default.
- W4220952218 countsByYear W42209522182022 @default.
- W4220952218 countsByYear W42209522182023 @default.
- W4220952218 crossrefType "journal-article" @default.
- W4220952218 hasAuthorship W4220952218A5008971620 @default.
- W4220952218 hasAuthorship W4220952218A5018104453 @default.
- W4220952218 hasAuthorship W4220952218A5024644703 @default.
- W4220952218 hasAuthorship W4220952218A5035273604 @default.
- W4220952218 hasAuthorship W4220952218A5037397919 @default.
- W4220952218 hasAuthorship W4220952218A5042093703 @default.
- W4220952218 hasAuthorship W4220952218A5051865395 @default.
- W4220952218 hasAuthorship W4220952218A5066677378 @default.
- W4220952218 hasConcept C121332964 @default.
- W4220952218 hasConcept C126061179 @default.
- W4220952218 hasConcept C127413603 @default.
- W4220952218 hasConcept C147597530 @default.
- W4220952218 hasConcept C147789679 @default.
- W4220952218 hasConcept C150394285 @default.
- W4220952218 hasConcept C152365726 @default.
- W4220952218 hasConcept C162711632 @default.
- W4220952218 hasConcept C169560958 @default.
- W4220952218 hasConcept C171250308 @default.
- W4220952218 hasConcept C178790620 @default.
- W4220952218 hasConcept C184779094 @default.
- W4220952218 hasConcept C185592680 @default.
- W4220952218 hasConcept C192562407 @default.
- W4220952218 hasConcept C32909587 @default.
- W4220952218 hasConcept C42360764 @default.
- W4220952218 hasConcept C506630978 @default.
- W4220952218 hasConcept C512968161 @default.
- W4220952218 hasConcept C68044625 @default.