Steam reforming reaction is a main industrial process for hydrogen production. Recently, long chain hydrocarbons have been the focus of study in steam reforming processes. Among them, n-butane, a main component in liquefied petroleum gas (LPG) and shale oil gas, attracts particular interest. Since the hydrocarbon cracking to CH<sub>x</sub> species on catalyst surfaces is the most fundamental step in the steam reforming, the understanding of C-C cleavage mechanism of alkane is crucial to design highly efficient catalyst for steam reforming. In this work, we will present the results of our DFT studies on the C-H and C-C bond activation of n-butane on nickel based catalysts. In particular, we will compare the activatiions of chemically different C-C bonds ((C-C)α,β and (C-C)β,β’) in the n-butane deep dehydrogenation on nickel and bimetal NiW, NiCo, NiMo based on the DFT results and disucss the insights into designing Ni based bimetallic catalysts for efficient long chain alkane steam reforming

DFT studies of C-H and C-C bond activations in n-butane on nickel based catalysts

2019 Spring National Meeting

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.