Hydrogenation of CO2 to Methanol by a Nickel Pincer Catalyst and Mechanistic Investigations by Density Functional Theory Studies
AMAN MISHRA a
a Postdoctoral fellow
Proceedings of MATSUS Spring 2026 Conference (MATSUSSpring26)
F2 Electrochemical Energy Storage for a Green Future: Innovations in Materials, Manufacturing, and Recycling
Barcelona, Spain, 2026 March 23rd - 27th
Organizer: Taeseup Song
Poster, AMAN MISHRA, 786
Publication date: 15th December 2025

Methanol is a crucial target in converting carbon dioxide (CO2 ) inthe petrochemical industry. It plays a vital role in the “MeOH economy” as either a potential primary fuel or for transformationinto petrol. Research on homogeneous catalysts for CO2 andH2 conversion into methanol faces challenges, including difficultyin efficiently accelerating CO2 hydrogenation. The hydrogenation of CO2 into methanol by a nickel pincer catalyst has been studied in both aqueous and solid–gas phases. Hydrogenation occurs at the moderate temperatures of 60–95 °C. The solid–gas phase reaction is found to be more efficient than the aqueous reaction. At 95 °C and 1 MPa of H2/CO2 (3:1), 18 μmol of methanol is generated in the optimized solid–gas phase reaction versus 10 μmol in the aqueous phase. Methanol generation is also verified by hydrogenating 13CO2 in the presence of KOH/KOD. The density functional theory studies support the mechanistic investigations for hydrogenating CO2 into methanol. The utilized cat-alysts often require high pressures, temperatures, and organicsolvents, resulting in low turnover numbers (TON) and frequen-cies (TOFs). The current emphasis is on simplifying the complexcatalytic process for one-step CO2 hydrogenation to producemethanol.

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