Unambiguous hydrogenation of CO2 by coinage-metal hydride anions: an intuitive idea based on in silico experiments
Literature Information
Md Habib, Ritabrata Sarkar, Santu Biswas, Anup Pramanik, Pranab Sarkar, Sougata Pal
Gas phase hydrogenation of CO2 to HCO2− by coinage-metal hydride anions, MH− (M = Cu, Ag and Au), has been studied with the help of high level computational methodologies. We demonstrate that these hydride anions perform excellently in the specific hydrogenation of CO2 to HCO2−. More precisely, AgH− is shown to be very active for this particular purpose. We show that CO2 activation through the M–H⋯CO2 pathway passes through a very low energy barrier and produces HCO2−; even the metal centered activation (H–M⋯CO2) also leads to the same product through an energy barrier less than 15 kcal mol−1. A closer inspection demonstrates that electronegativity, size of the metal and hydricity of the MH− species control the overall hydrogenation process.
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.












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