Annealing-induced interfacial reactions and the effects on the electrical properties of Ga doped ZnO/CuxS contacts to p-GaN

Mechanistic Insights into Ethylene Transformations on Ir(111) by Density Functional Calculations and Microkinetic Modeling

“…Duringt he dissociationt he methyl groupt ilts closer to thes urface from thep erpendicular position.I nt he TS,t he carbon center stays at the original hollow site whilet he CH 3…”

“…Understanding different chemical transformations at the atomic level is important in particular for polyfunctional molecules but also for simple organic species such as ethylene, which has been extensively studied both experimentally and computationally . The reactions of ethylene over transition metals show a very complex reaction network, including four types of reactions: 1,2‐hydrogen shift, hydrogenation, dehydrogenation, and C−C bond cleavage.…”

“…Understanding differentc hemical transformationsa tt he atomic level is important in particularf or polyfunctional molecules but also for simpleo rganic species such as ethylene, which has been extensively studied both experimentally and computationally. [1][2][3][4][5][6] The reactions of ethylene over transition metals show av ery complexr eaction network, including four types of reactions:1,2-hydrogen shift, hydrogenation, dehydrogenation, and CÀCb ond cleavage.T he complexityo ft he reaction network makes it difficult to obtain the complete reaction mechanism even under well-defined experimental conditions. Theoretical approaches based on first-principles calculations are usefult oc larify the detailed mechanism of ethylene transformationso nt he various transition metal surfaces, for example on Pd(111), [1,[7][8][9][10][11][12] and Pt(111).…”

“…[23][24][25][26][27] Lizzit et al studied the ethylene transformations by high-resolution fast X-ray photoelectron spectroscopy (XPS). [23] They find that ethylene converts to ethylidyne via ethylidene CHCH 3 first, and in as econd moment into Ca toms, the building blocks of graphene. The HREELSd ata suggest ethylidyne dehydrogenates to aC CH species whichi st he precursor to carbon monomer on Ir(111).…”