Ab initio study of CO2 hydrogenation mechanisms on inverse ZnO/Cu catalysts

Hydrogen adsorption on In2O3(111) and In2O3(110)

“…The search for alternative energy solutions that reduce carbon emissions and facilitate the depart from fossil-fuels has accelerated during the last decades. [1][2][3][4][5][6][7] Catalytic conversion of CO 2 to methanol (H 3 COH) is one proposed path for synthesis of a fuel with high energy density and simultaneous reduction of greenhouse emissions. [8][9][10][11][12] Conversion of CO 2 to methanol could ideally, if renewable energy sources are used during conversion, allow for a closed carbon-loop with a net-zero carbon emission production of a valuable fuel or stock chemical.…”

CO2 adsorption on hydroxylated In2O3(110)

“…[5][6][7][8][9][10] The production of methanol from CO 2 is a well-established industrial process, as it can be synthesized from syn-gas (CO/ CO 2 /H 2 ) over Cu/ZnO/Al 2 O 3 catalysts. [14][15][16][17] The process is operated at relatively high temperatures and pressures (473-573 K and 5-10 MPa) to favor the forward reaction. Although stepped copper surfaces are known to activate CO 2 with low barriers, 18 the copper-based catalyst faces many shortcomings, where one is deactivation by sintering.…”

CO oxidation mediated by Al‐doped ZnO nanoclusters: A first‐principles investigation

“…The low‐dimensional zinc oxide (ZnO) nanostructures including clusters, nanowires and nanotubes have generated tremendous interest because of their distinguished physicochemical and electrical properties [25–30]. ZnO clusters, in particular, have shown a wide range of promising applications in heterogeneous catalysis [31–33], biosensing [34, 35], and drug delivery [36, 37]. Extensive experimental and theoretical attempts have been devoted in recent years to examine the size‐dependence of physical, chemical, and electrical properties of these systems [38–40].…”