@article{scholars8835,
            year = {2017},
         journal = {Materials Chemistry and Physics},
       publisher = {Elsevier Ltd},
           pages = {18--23},
            note = {cited By 21},
          volume = {188},
             doi = {10.1016/j.matchemphys.2016.12.022},
           title = {Catalysis mechanism of Pd-promoted {\^I}3-alumina in the thermal decomposition of methane to hydrogen: A density functional theory study},
            issn = {02540584},
          author = {Salam, M. A. and Abdullah, B.},
        keywords = {Activated alumina; Activation energy; Aluminum oxide; Catalysis; Catalysts; Decomposition; Hydrogen; Hydrogen fuels; Hydrogen production; Methane; Molybdenum; Nickel; Palladium; Surface properties, Activation barriers; Activation energies (Ea); Catalysis mechanisms; Catalytic methane decompositions; Deactivation; Decomposition of methane; Density functional theory studies; Promoter, Density functional theory},
             url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85008716350&doi=10.1016\%2fj.matchemphys.2016.12.022&partnerID=40&md5=3e9c90ab7c6fc16fe33f824473f32813},
        abstract = {Thermo-catalytic methane decomposition to elemental hydrogen mechanism in transitional metals (Pd, Ni \& Mo) promoted Al2O3 (001) catalyst have been studied using the density functional theory (DFT). Decomposition reactions are spontaneous and favourable above 775{\^A} K for all promoter. Pd-promoted Al2O3 (001) catalyst demonstrates a breakthrough decomposition activity in hydrogen production as compared to Nisbnd and Mo-promoted Al2O3 (001) catalysts. The activation energy (Ea) range of the catalysis for Pd promoted Al2O3 (001) catalysts is 0.003{\^a}??0.34{\^A} eV. Whereas, Ni and Mo promoted Al2O3 (001) catalysts display activation energy Ea in the range of 0.63{\^a}??1.15{\^A} eV and 0.04{\^a}??5.98{\^A} eV, respectively. Pd-promoted catalyst also shows a higher adsorption energy ({\^a}??0.68{\^A} eV) and reactivity than that of Ni and Mo promoted Al2O3 (001) catalysts. The rates of successive decomposition of methane are found to be 16.15{\^A} {\~A}?{\^A} 1012, 15.95{\^A} {\~A}?{\^A} 1012 and 16.09{\^A} {\~A}?{\^A} 1012 s{\^a}??1 for the promoter of Pd, Ni and Mo, respectively. Pd promoted Al2O3 (001) catalyst reduces the methane decomposition temperature (775{\^A} K) and deactivation rate significantly. The catalytic conditions and catalyst is promising in producing hydrogen to support hydrogen economy. {\^A}{\copyright} 2016 Elsevier B.V.}
}