A First Principle Study of Vanadium Decorated Graphene Oxide As Novel Hydrogen Storage Material
Bibliographic record
Abstract
Transition metal functionalized graphene is good candidate for hydrogens storage material [1-3]. Transition metal atoms interact with carbon of substrate material through Dewar [4] and hydrogen molecules with Kubas [5] interaction and offer good binding energy. However due to higher cohesive energy of transition metals, synthesis of such material remains bottleneck. Boron-doping into graphene has been studied [6-8] to eliminate clustering of transition and alkali metal atoms. In this work, an alternate approach of using graphene oxide as base material is studied. Hydrogen adsorption in vanadium decorated graphene oxide is studied with density functional theory calculations based on generalized gradient approximation. The epoxyl and hydroxyl groups in graphene oxide can provide active sites for the binding of vanadium and help to mitigate the clustering problem. From the preliminary calculations, it is found that graphene oxide has very high binding energy of ~6.2 eV for vanadium, higher than the cohesive energy of vanadium (5.31 eV). Further, single vanadium atom can bind four H 2 molecules with an average adsorption energy of -0.5 eV. Graphene oxide is easy to synthesis and based on the value of vanadium binding energy it is easy to decorate with vanadium. Thus, vanadium decorated graphene oxide is promising material for hydrogen storage material. References: Yildirim T, Ciraci S. Titanium-decorated carbon nanotubes as a potential high-capacity hydrogen storage medium. Physical review letters. 2005 May 5;94(17):175501. Zhao Y, Kim YH, Dillon AC, Heben MJ, Zhang SB. Hydrogen storage in novel organometallic buckyballs. Physical review letters. 2005 Apr 22;94(15):155504. Durgun E, Ciraci S, Yildirim T. Functionalization of carbon-based nanostructures with light transition-metal atoms for hydrogen storage. Physical Review B. 2008 Feb 4;77(8):085405. Mingos DM. A historical perspective on Dewar's landmark contribution to organometallic chemistry. Journal of Organometallic Chemistry. 2001 Oct 15;635(1):1-8. Kubas Gregory J. Molecular hydrogen complexes: coordination of a. sigma. bond to transition metals. Accounts of Chemical Research. 1988 Mar;21(3):120-8. Park HL, Chung YC. Hydrogen storage in Al and Ti dispersed on graphene with boron substitution: First-principles calculations. Computational Materials Science. 2010 Oct 31;49(4): S297-301. Beheshti E, Nojeh A, Servati P. A first-principles study of calcium-decorated, boron-doped graphene for high capacity hydrogen storage. Carbon. 2011 Apr 30;49(5):1561-7. Tokarev A, Avdeenkov AV, Langmi H, Bessarabov DG. Modeling hydrogen storage in boron‐substituted graphene decorated with potassium metal atoms. International Journal of Energy Research. 2015 Mar 25;39(4):524-8. Figure 1
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.001 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.002 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".