Carbon dioxide hydrogenation over the carbon-terminated niobium carbide (111) surface: a density functional theory study.

Carbon dioxide (CO) hydrogenation is an energetic process which could be made more efficient through the use of effective catalysts, for example transition metal carbides. Here, we have employed calculations based on the density functional theory (DFT) to evaluate the reaction processes of CO hydrogenation to methane (CH), carbon monoxide (CO), methanol (CHOH), formaldehyde (CHO), and formic acid (HCOOH) over the carbon-terminated niobium carbide (111) surface. First, we have studied the adsorption geometries and energies of 25 different surface-adsorbed species, followed by calculations of all of the elementary steps in the CO hydrogenation process.

A First-Principles Study of CO Hydrogenation on a Niobium-Terminated NbC (111) Surface.

As promising materials for the reduction of greenhouse gases, transition-metal carbides, which are highly active in the hydrogenation of CO , are mainly considered. In this regard, the reaction mechanism of CO hydrogenation to useful products on the Nb-terminated NbC (111) surface is investigated by applying density functional theory calculations. The computational results display that the formation of CH , CH OH, and CO are more favored than other compounds, where CH is the dominant product.