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• W3023748241 endingPage "117790" @default.
• W3023748241 startingPage "117790" @default.
• W3023748241 abstract "The rational use of non-renewable energy sources such as methane (CH4) has been considered a promising alternative to several high-value chemicals. Therefore, there is a considerable effort to identify the main physical-chemical features for modulating CH4 dehydrogenation, in particular, at the nanoscale regime, where new effects could promote the breaking of the C–H bond. Thus, at this work, we report a theoretical investigation of the dehydrogenation of CH4 based on a step-by-step process on 3d 13-atom transition-metal (TM) clusters (TM = Fe, Co, Ni, Cu) through ab initio density functional theory calculations combined with the Spearman rank correlation analysis and the unity bond index-quadratic exponential potential (UBI-QEP) model. Our results revealed that the adsorption/interaction of CH4 and its dehydrogenated species (CH3, CH2, CH, and C) is guided by three factors, namely, (i) charge transfer from the TM13 clusters to the CHn species, (ii) enhancement of the sp-d coupling between the electronic states of the CHn species (sp-) and TM13 (d-states) systems, (iii) number of unpaired electrons in the CHn species, in which (ii) and (iii) increases by decreasing n, which is consistent with the tendency of the C atom to restore its 4-fold coordination. The H co-adsorption promotes an increasing in the adsorption/interaction energy as it promotes an enhancement of sp-d hybridization, which has a maximum for, Fe13 and Co13 and minimum for Cu13. From the Spearman correlation analysis, we identified that the effective coordination number, the Hirshfeld charge on the C atom, and the distance between the CHn and TM13 systems drive the magnitude of the adsorption energy, in particular, at the H co-adsorption regime. The thermodynamic and kinetic properties obtained via the UBI-QEP model indicates that the CH4 dehyrogenation is slightly favorable on Ni13 cluster, while kinetically CH4 dehydrogenation process would take place much easier on Ni13, Fe13, and Co13 rather than on the Cu13 cluster." @default.
• W3023748241 created "2020-05-13" @default.
• W3023748241 creator A5062472155 @default.
• W3023748241 creator A5077065362 @default.
• W3023748241 creator A5088441163 @default.
• W3023748241 date "2020-09-01" @default.
• W3023748241 modified "2023-09-26" @default.
• W3023748241 title "Methane dehydrogenation on 3d 13-atom transition-metal clusters: A density functional theory investigation combined with Spearman rank correlation analysis" @default.
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• W3023748241 cites W1972831304 @default.
• W3023748241 cites W1974958441 @default.
• W3023748241 cites W1978438288 @default.
• W3023748241 cites W1978693394 @default.
• W3023748241 cites W1981368803 @default.
• W3023748241 cites W1983245672 @default.
• W3023748241 cites W1992803394 @default.
• W3023748241 cites W1993146835 @default.
• W3023748241 cites W1996846920 @default.
• W3023748241 cites W1997079500 @default.
• W3023748241 cites W2003370141 @default.
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• W3023748241 cites W2006863856 @default.
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• W3023748241 cites W2029055230 @default.
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• W3023748241 cites W2061321936 @default.
• W3023748241 cites W2063264671 @default.
• W3023748241 cites W2064223781 @default.
• W3023748241 cites W2078483536 @default.
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• W3023748241 doi "https://doi.org/10.1016/j.fuel.2020.117790" @default.
• W3023748241 hasPublicationYear "2020" @default.
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