CO2 stability on the Ni low-index surfaces: van der Waals corrected DFT analysis

Recent Developments in the Modelling of Heterogeneous Catalysts for CO2 Conversion to Chemicals

“…In methanol synthesis: Grabow et al [22] performed DFT and very detailed microkinetic calculations to determine the energetics of 22 surface species and the activation energy barriers and pre-exponential factors for description of 49 elementary surface reactions on Cu(111) by using GGA-PW91 and DACAPO total energy code. According to their results, clean Cu (111) [147] also performed DFT with BEEF-vdW and microkinetic calculations which showed reasonable reaction barriers for the formate-mediated route which promoted the results of Grabow et al [22] In combination with their catalytic tests of reduced Cu/ (100), (110) and (111) surfaces [reprinted from [186] with permission from Elsevier], b) CO 2 adsorption and desorption structures on Ni(110) surfaces and c) CO 2 methanation mechanism on Ni(111) surface [reprinted from [203] with permission from Elsevier].…”

“…Hence, more calculations are essential to prove the adsorption energy values calculated by DFT since the use of different functionals and potentials leads to incoherent adsorption energy values which report completely different results and therefore show various processes taking place on transition metal surfaces. The adsorption energy calculated for Ni surfaces by Czelej et al . decrease in order Ni(111)>Ni(100)>Ni(110) and for Cu surfaces adsorption energy calculated by Wang et al .…”

“… a) CO 2 adsorption conformations on Ni(100), (110) and (111) surfaces [reprinted from with permission from Elsevier], b) CO 2 adsorption and desorption structures on Ni(110) surfaces and c) CO 2 methanation mechanism on Ni(111) surface [reprinted from [203] with permission from Elsevier].…”

“…---1,29 [181] ----0.76 [179] leads to incoherent adsorption energy values which report completely different results and therefore show various processes taking place on transition metal surfaces. The adsorption energy calculated for Ni surfaces by Czelej et al [186] decrease in order Ni(111) > Ni(100) > Ni(110) and for Cu surfaces adsorption energy calculated by Wang et al [184] increases from Cu(111) < Cu (100) < Cu (110). For 4d and 5d metals, the adsorption energy is weaker across the different planes analyzed.…”

Advancement of Supercritical Carbon Dioxide Technology through Round Robin Testing and Fundamental Modeling

“…The d-band center of the top layer of the pure Ni surface is calculated to be -1.17 eV and -1.21 eV for the (100) and (111) facets, respectively. Including the top two layers changes the d-band center to -1.33 eV and -1.34 eV for Ni (100) and Ni(111), respectively.…”