activity
20162023
most citedQuantum chemical calculations to elucidate the electronic and elastic properties of topologically equivalent metal organic frameworks

3 citations · 4 across the 3 of their papers we have counts for

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Showing 2016Show all

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cond-mat.mtrl-sci2016

d2, d3, and d4 M3C2 Transition Metal Carbides (MXenes) as Catalysts for CO2 Conversion into Hydrocarbon Fuels: A Mechanistic and Pre-dictive DFT Study

Neng Li, Luis Miguel Azofra, Xingzhu Chen +3

The functioning of 2D d2, d3, and d4 transition metal carbides as CO2 conversion catalysts has been proved by well resolved density functional theory (DFT) and DFT+U theoretical ca…