TY  - JOUR
EP  - 23
KW  - Activated alumina; Activation energy; Aluminum oxide; Catalysis; Catalysts; Decomposition; Hydrogen; Hydrogen fuels; Hydrogen production; Methane; Molybdenum; Nickel; Palladium; Surface properties
KW  -  Activation barriers; Activation energies (Ea); Catalysis mechanisms; Catalytic methane decompositions; Deactivation; Decomposition of methane; Density functional theory studies; Promoter
KW  -  Density functional theory
N2  - 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 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 0.003â??0.34 eV. Whereas, Ni and Mo promoted Al2O3 (001) catalysts display activation energy Ea in the range of 0.63â??1.15 eV and 0.04â??5.98 eV, respectively. Pd-promoted catalyst also shows a higher adsorption energy (â??0.68 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 Ã? 1012, 15.95 Ã? 1012 and 16.09 Ã? 1012 sâ??1 for the promoter of Pd, Ni and Mo, respectively. Pd promoted Al2O3 (001) catalyst reduces the methane decomposition temperature (775 K) and deactivation rate significantly. The catalytic conditions and catalyst is promising in producing hydrogen to support hydrogen economy. © 2016 Elsevier B.V.
JF  - Materials Chemistry and Physics
VL  - 188
AV  - none
ID  - scholars8835
TI  - Catalysis mechanism of Pd-promoted γ-alumina in the thermal decomposition of methane to hydrogen: A density functional theory study
SN  - 02540584
Y1  - 2017///
A1  - Salam, M.A.
A1  - Abdullah, B.
N1  - cited By 21
SP  - 18
PB  - Elsevier Ltd
UR  - https://www.scopus.com/inward/record.uri?eid=2-s2.0-85008716350&doi=10.1016%2fj.matchemphys.2016.12.022&partnerID=40&md5=3e9c90ab7c6fc16fe33f824473f32813
ER  -