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Theoretical study of methane activation and methane-methanol conversion on Ni2P model catalysts

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dc.contributor.advisor Liu, Ping en_US
dc.contributor.author Zhang, Shuaifeng en_US
dc.contributor.other Department of Chemistry en_US
dc.date.accessioned 2017-09-20T16:51:50Z
dc.date.available 2017-09-20T16:51:50Z
dc.date.issued 2017-05-01
dc.identifier.uri http://hdl.handle.net/11401/77065 en_US
dc.description 51 pg. en_US
dc.description.abstract Methane (CH4) is the principle component of natural gas, and a controlled methane conversion pathway may influence chemical industry significantly. Nickel catalyst is a one of promising catalysts for methane activation, but suffering severe carbon deposition and degradation under reaction conditions. In this study, of the activation of CH4 in presence of water on nickel phosphide, Ni2P(0001), model surfaces were investigated, where the surface terminated by both Ni3P2 and Ni3P2+P were taken into considerations. Density functional theory (DFT) calculations were performed to determine structures and energetics of intermediates and transition states along the reaction pathways during CH4 activations. Compared to pure Ni, Ni2P promotes the water dissociation over CH4 dissociation significantly, which results in the formation of Nickel hydroxyphides or oxyphosphides. Among the systems studied, oxygen adsorbed at the Ni-P bridge site of Ni3P2-terminated Ni2P(0001) surface displays the highest activity toward C-H bond breaking and direct formation of methanol. Our results indicate that the formation of phosphides hinders the CO formation on pure Ni, while it opens a new route toward direct methane activation to methanol, an economical way to obtain valuable chemicals directly from abundant natural gas resources. It also hinders the surface poisoning, which is a big challenge for Ni catalysts. The unique catalytic behavior of Ni2P during methane reforming is associated with the synergy between Ni and P sites. en_US
dc.description.sponsorship This work is sponsored by the Stony Brook University Graduate School in compliance with the requirements for completion of degree. en_US
dc.format Monograph en_US
dc.format.medium Electronic Resource en_US
dc.language.iso en_US en_US
dc.publisher The Graduate School, Stony Brook University: Stony Brook, NY. en_US
dc.subject.lcsh Chemistry en_US
dc.subject.other catalyst, DFT, methane, methanol, Ni2P en_US
dc.title Theoretical study of methane activation and methane-methanol conversion on Ni2P model catalysts en_US
dc.type Thesis en_US
dc.mimetype Application/PDF en_US
dc.contributor.committeemember Wang, Jin en_US
dc.contributor.committeemember Simmerling, Carlos. en_US


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