Methane Production from H2 + CO2 Reaction: An Open Molecular Science Case for Computational and Experimental Studies

The article illustrates the synergy between theoretical/computational advances and advanced experimental achievements to pursue green chemistry and circular economy technological implementations. The specific green chemistry focus concerns the production of carbon neutral fuels by converting waste carbon dioxide into methane. Both theoretical-computational and technological means were adopted to design a functional option implementing a heterogeneous catalysis process (Paul Sabatier (PS) catalytic reduction) to convert carbon dioxide into methane, and to further drive its evolution towards the employment of an alternative homogeneous gas phase plasma assisted technology. The details of both the theoretical and the experimental components of the study are presented and discussed. Future potential developments, including industrial ones, are outlined that are also from innovative collaborative economic prosumer model perspectives

Methane Production from H2 + CO2 Reaction: An Open Molecular Science Case for Computational and Experimental Studies

The article illustrates the synergy between theoretical/computational advances and advanced experimental achievements to pursue green chemistry and circular economy technological implementations. The specific green chemistry focus concerns the production of carbon neutral fuels by converting waste carbon dioxide into methane. Both theoretical-computational and technological means were adopted to design a functional option implementing a heterogeneous catalysis process (Paul Sabatier (PS) catalytic reduction) to convert carbon dioxide into methane, and to further drive its evolution towards the employment of an alternative homogeneous gas phase plasma assisted technology. The details of both the theoretical and the experimental components of the study are presented and discussed. Future potential developments, including industrial ones, are outlined that are also from innovative collaborative economic prosumer model perspectives

Basic features of Ne*–HX (X = Cl, Br) chemi-ionization reactions

Total and partial ionization cross sections for Ne*(3P2,0)–HX (X ¼ Cl, Br) are presented in a comparative way as a function of the collision energy between 0.02–0.5 eV. New mass spectrometric data on Ne*–HBr chemi-ionization are discussed and analyzed with already published data on Ne*–HCl, highlighting similarities and differences of the collisional stereodynamics of the two systems. Basic features of the interaction potentials, driving reactive collisions, suggest that reaction channels, leading to the formation of parent HX+ ions in the ground and excited electronic state and to the formation of associated NeHX+ ions as well as of NeH+ proton transfer species, are selectively opened within angular cones exhibiting different orientation and acceptance

Structure and fragmentation of doubly ionized HNCS

Double ionization spectra of isothiocyanic acid (HNCS) have been measured using multi-electron and multi-ion coincidence techniques combined with high-level theoretical calculations. The adiabatic double ionization energy of HNCS is found at 27.1 ± 0.1 eV and is associated with the formation of the X 3A″ ground state of HNCS2+. The characteristics of different dissociation channels are examined and compared to the results of electronic structure calculations obtained by systematically elongating the three bonds H-NCS, HN-CS, and HNC-S. For instance, the adiabatic double ionization energy of the NCS fragment is deduced to be 30.95 ± 0.5 eV. In addition, the C+ and NS+ dissociation channels are of particular interest, possibly indicating the involvement of a structural rearrangement process upon doubly ionizing HNCS.</p