On the hydrogen adsorption and dissociation on Cu surfaces and nanorows

Mechanism of CO2conversion to methanol over Cu(110) and Cu(100) surfaces

“…Previous computational studies investigating H 2 dissociation as part of a study exploring the Cu(111) facet as a catalyst for CO 2 hydrogenation to methanol did not consider H 2 physisorption and the associated barrier for dissociation. 8 However, it has been demonstrated that the inclusion of weak dispersion forces in simulations plays a key role in determining H 2 physisorption behaviour; 46 hence the inclusions of such a correction in the calculations in the present study is consistent with the observation of a weakly physisorbed H 2 molecule preceding dissociation, accompanied by a modest activation barrier. Whilst the activation barrier for H 2 dissociation may be greater than that for H 2 desorption, it is clear from the calculated barriers for H 2 dissociation that this process is energetically feasible, with a low barrier calculated for Cu(110) and a moderate barrier for Cu(100).…”

CO2 conversion over Cu–Mo2C catalysts: effect of the Cu promoter and preparation method

“…Similar TPD-H 2 experiments performed on Mo 2 C and Cu/Mo 2 C catalysts also demonstrated two H 2 desorption peaks in the temperature range of 100 -700 °C[40].Liu et al observed that the addition of Cu to Mo 2 C increases and shifts the H 2 desorption peaks to lower temperature, indicating that Cu improves H 2 activation and enhances the generation of active surface H-species[49]. This is consistent with the well-known hydrogen dissociative activity of Cu 0[50].…”

Unravelling Morphological and Topological Energy Contributions of Metal Nanoparticles

“…In this way, 94 NPs with different shapes were modelled; the list of shapes is presented in Table S1 of the Supplementary Material (SM) . These NPs account for a large diversity of sites with different CNs, allowing for the energy breakdown based on either topological contributions [ 44 ] or geometry components, as carried out earlier to isolate energies of steps on CeO 2 islands [ 46 ] and energies of a row on Cu surfaces [ 47 ].…”