Carbon nanomaterials, possessing unique properties and advantages, exhibit broad application prospects. However, their potential risks to life and the environment have constrained their development. Investigating various degradation strategies can mitigate their adverse effects and expand their applications, particularly within the fields of life and materials sciences. Peroxidases are widely utilized for degradation due to their capability to catalyse the breakdown of various organic compounds. In this study, three peroxidases, namely horseradish peroxidase (HRP), Pichia pastoris-expressed Eucodis® peroxidase (EP 13), and manganese peroxidase (MnP), were selected to investigate their effects on the enzymatic biodegradation of different allotropic forms of carbon materials, including graphene and single-wall carbon nanotubes (SWCNT). The obvious increase of defects and decomposition of the structures were demonstrated for graphene by Raman spectroscopy and transmission electron microscope (TEM) after the treatment with these peroxidases. No degradation was instead observed in the enzyme-treated pristine SWCNT. The differences of degradation in two carbon nanomaterials are supposed to result from their distinct physicochemical properties. X-ray photoelectron spectroscopy (XPS) and thermogravimetric analysis (TGA) evidenced that a number of oxygen-containing functional groups are present in graphene, likely providing the catalytic sites for the peroxidase action thus facilitating its degradation, as previously demonstrated using other types of oxidative conditions., This work is supported by funding from the European Union’s Horizon 2020 Research and Innovation Programme under grant agreement No 953152 (DIAGONAL). The authors would like to thank Simone Ligi from Graphene-XT, and Gunther Van Kerckhove from OCSiAl Europe Sarl from providing the materials and critically reading the manuscript, Cathy Royer from Plateforme Imagerie In Vitro de l’ITI Neurostra (CNRS UAR 3156, University of Strasbourg) for the sample fixation and TEM observations. N. D. would like to acknowledge the financial support received from Maria Zambrano aid modality financed by Next Generation EU., Peer reviewed

A theoretical study using Density Functional Theory and classical Molecular Dynamics simulations for the
study of carbon nanomaterials in archetypical Menthol + Thymol Type V Natural Deep Eutectic Solvent is
reported. The nanoscopic structure of the representative nanofluid is analyzed considering confinement,
adsorption and solvation effects, as well as consequences on diffusion properties through nano pores.
Different types of nanomaterials were considered such as fullerenes, nanotubes, graphene and nanopores.
The study of nanoscopic properties allowed to analyze the response of the solvent to the presence of the
nanomaterials, taking into account solvent rearrangement and confinement in nanocavities and surfaces.
This response shows liquid structure and mobility consequences, with a sort of nano-Venturi effect
among them. The reported results provide for the first time a characterization of this type of natural solvents as a sustainable platform for the development of carbon – nanomaterials-based technologies., This work was funded by Junta de Castilla y León (Spain, project NANOCOMP - BU058P20), European Union H2020 Program (H2020-NMBP-TO-IND-2020-twostage-DIAGONAL-GA- 953152) and Ministerio de Ciencia, Innovación y Universidades (Spain, project RTI2018-101987-B-I00). We also acknowledge SCAYLE (Supercomputación Castilla y León, Spain) for providing supercomputing facilities. The statements made herein are solely the responsibility of the authors.

Experimental magnetic studies performed on the [{CuLX}2
] system (HL = pyridine-2-
carbaldehyde thiosemicarbazone, X = Cl−, Br−, I−) point to the larger electronegativity in X, the lower
magnitude of the antiferromagnetic interactions. In order to confirm this and other trends observed
and to dip into them, computational studies on the [{CuLX}2
] (X = Cl− (1), I− (2)) compounds are here
reported. The chemical and structural comparisons have been extended to the compounds obtained in
acid medium. In this regard, chlorido ligands yield the [Cu(HL)Cl2
]·H2O (3) complex, whose crystal
structure shows that thiosemicarbazone links as a tridentate chelate ligand to square pyramidal Cu(II)
ions. On the other hand, iodido ligands provoke the formation of the [{Cu(H2L)I2
}2
] (4) derivative,
which contains pyridine-protonated cationic H2L
+ as a S-donor monodentate ligand bonded to
Cu(I) ions. Crystallographic, infrared and electron paramagnetic resonance spectroscopic results are
discussed. Computational calculations predict a greater stability for the chlorido species, containing
both the neutral (HL) and anionic (L−) ligand. The theoretical magnetic studies considering isolated
dimeric entities reproduce the sign and magnitude of the antiferromagnetism in 1, but no good
agreement is found for compound 2. The sensitivity to the basis set and the presence of interdimer
magnetic interactions are debated., This research was funded by the European Union H2020-LC-SC3-2020-NZE-RES-CC, NMBP-16-2020-GA 953152 and DT-NMBP-04-2020 Projects, together with the Ministerio de Ciencia, Innovación y Universidades CTQ(QMC) RED2018-102471-T MultiMetDrugs Network (Spain), PGC2018-093745-B-I00 and PID2019-111215RB-100, Consejería de Educación of Junta de Castilla y León and FEDER BU049P20 and FUNDACION BANCARIA CAIXA D. ESTALVIS I PENSIONS DE BARCELONA 001. Ministerio de Ciencia e Innovación PID2019-106644GB-I00 and Gobierno Vasco IT1458-22.

This dataset contains the data required to perform the Life Cycle Assessment (LCA), Material Flow Cost Accounting (MFCA), Social Life Cycle Assessment (S-LCA), and Multi-Criteria Decision Analysis (MCDA), as well as the results of these analyses, of the work 'Driving sustainability at early-stage innovation in producion of zinc oxide nanoparticles', This work was funded by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant Agreement No. 953152) in the context of the ‘Diagonal’ project

Despite its industrial relevance and the methods that have been described for its synthesis, little is known about the performance of the production processes of ZnO nanoparticles (ZnO NPs), either pure or doped, from the sustainability perspective. The Safe-and-Sustainable-by-Design (SSbD) framework brings to this context an excellent opportunity to 1) evaluate the impacts of chemical processes from the safety and sustainability perspectives, and 2) design and test safety and sustainability strategies to study and optimise these key aspects in early innovation stages. This work aims at assessing the production of ZnO NPs using this approach, testing the sustainability of the materials, designed and produced by Phornano, an Austrian SME, under this scheme. Three scenarios were analysed: the original process (BS) and two alternatives resulting from the application of SSbD strategies to the former (S1 and S2). BS is a linear process in which Zn(NO3)2·6H2O, whey, water and a dopant (a Mn salt) are used as starting materials. However, obtention of the desired product entails the release of toxic fumes (SOx and NOx) to the atmosphere. S1 and its scale-up version, S2, are circular processes in which SOx emissions are avoided, due to the replacement of whey by a non-aminated starch, and NOx are transformed into HNO3, which reacts with Zn powder to produce Zn(NO3)2·6H2O; in this way, no harmful substances are freed and the zinc salt employed as a raw material in BS is generated during the manufacture of ZnO NPs. Four well-known evaluation tools were employed to achieve a holistic sustainability perspective: Environmental Life Cycle Assessment (LCA), Material Flow Cost Accounting (MFCA), Social Life Cycle Assessment (S-LCA) and Multi-Criteria Decision Analysis (MCDA), according to the standardised methodologies or the most broadly spread ones; the study was complemented with an uncertainty analysis. The results for the production of 1 kg of ZnO NPs show that the after-SSbD scenarios are remarkably more sustainable than BS: the environmental evaluation reveals that S2 outperforms BS for 10 environmental indicators, allowing a reduction of 67 % in terms of total aggregated impact (from 13.7 to 4.4 mPt); from the economic viewpoint, synthesis of ZnO NPs through S2 is around four times cheaper than that achieved via BS (512 vs 2206 €); finally, the social footprint is reduced from 159 mPt in the original process to 21 mPt in S2. MCDA of BS, S1 and S2 considering the three assessments performed confirms that S2 is, with almost 100 % probability, the best-performing alternative from the sustainability perspective, followed by S1. Overall, this work, the most complete in this field to date, contributes to the sustainable synthesis of ZnO NPs and to the methodological advance of the SSbD framework through the revision of its limitations and opportunities., This research was funded by the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant Agreement No. 953152) in the context of the ‘Diagonal’ project.

Experimental magnetic studies performed on the [{CuLX}2] system (HL = pyridine-2-carbaldehyde thiosemicarbazone, X = Cl−, Br−, I−) point to the larger electronegativity in X, the lower magnitude of the antiferromagnetic interactions. In order to confirm this and other trends observed and to dip into them, computational studies on the [{CuLX}2] (X = Cl− (1), I− (2)) compounds are here reported. The chemical and structural comparisons have been extended to the compounds obtained in acid medium. In this regard, chlorido ligands yield the [Cu(HL)Cl2]∙H2O (3) complex, whose crystal structure shows that thiosemicarbazone links as a tridentate chelate ligand to square pyramidal Cu(II) ions. On the other hand, iodido ligands provoke the formation of the [{Cu(H2L)I2}2] (4) derivative, which contains pyridine-protonated cationic H2L+ as a S-donor monodentate ligand bonded to Cu(I) ions. Crystallographic, infrared and electron paramagnetic resonance spectroscopic results are discussed. Computational calculations predict a greater stability for the chlorido species, containing both the neutral (HL) and anionic (L−) ligand. The theoretical magnetic studies considering isolated dimeric entities reproduce the sign and magnitude of the antiferromagnetism in 1, but no good agreement is found for compound 2. The sensitivity to the basis set and the presence of interdimer magnetic interactions are debated., This research was funded by the European Union H2020-LC-SC3-2020-NZE-RES-CC, NMBP-16-2020-GA 953152 and DT-NMBP-04-2020 Projects, together with the Ministerio de Ciencia, Innovación y Universidades CTQ(QMC) RED2018-102471-T MultiMetDrugs Network (Spain), PGC2018-093745-B-I00 and PID2019-111215RB-100, Consejería de Educación of Junta de Castilla y León and FEDER BU049P20 and FUNDACION BANCARIA CAIXA D. ESTALVIS I PENSIONS DE BARCELONA 001. Ministerio de Ciencia e Innovación PID2019-106644GB-I00 and Gobierno Vasco IT1458-22.