ArticleJournal of molecular modeling2026
A DFT-D2 study on adsorption of iodonitromethane on doped (B, N & Fe) and Fe-functionalized monovacancy graphene surfaces.
Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
0 citing papers in PubMed.
No citing paper in PubMed yet.
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
contextINM is a toxic halogen nitromethane and disinfection by-product that is very dangerous to the environment and human beings since it is highly cytotoxic and mutagenic. Here, we examine the adsorption of INM on pristine graphene (PG), monovacancy graphene (MVG), nitrogen-doped vacuity graphene (NVG), and boron-doped vacuity graphene (BVG) and their Fe-functionalized analogs (FeG, FNG, and FBG) using density functional theory (DFT). To explain the adsorption mechanism, adsorption energy calculations, Hirshfeld charge transfer analysis, and electronic structure evaluations, such as band gap, density of states (DOS), and partial DOS (PDOS), were used. INM shows poor physisorption on PG, MVG, and NVG, whereas BVG shows stronger chemisorption by direct bonding. Fe adsorption is very important in increasing the strength of adsorption and redistribution of charges which results in strong electronic structure alterations. Then Fe-doped vacancy graphene is explored with respect to band gap, DOS, and PDOS plots. INM is then adsorbed on the surface. Fe-doped vacancy graphene (FVG) exhibits the highest adsorption energy and the largest electronic modification which validates the fact that it is strongly chemisorptively interacting. These findings emphasize FVG as a promising and efficient material to remove toxic INM in the contaminated environment and to develop graphene-based adsorbents to clean up the environment.
methodsAll calculations were done in the DMol
Indexed as
Identifiers
41619032What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.