Unambiguous hydrogenation of CO2 by coinage-metal hydride anions: an intuitive idea based on in silico experiments
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Updated: Jan 27, 2026

Determination of Inorganic Arsenic in a Wide Range of Food Matrices using Hydride Generation - Atomic Absorption Spectrometry.
Published on: September 1, 2017
Md Habib1, Ritabrata Sarkar, Santu Biswas
1Department of Chemistry, University of Gour Banga, Malda - 732103, India. sougatapal_1979@yahoo.co.in sougata@ugb.ac.in.
Abstract:
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-HCO2 pathway passes through a very low energy barrier and produces HCO2-; even the metal centered activation (H-MCO2) 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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