A THERMODYNAMIC AND KINETIC INVESTIGATION ON THE SELECTIVITY OF WATER-GAS SHIFT REACTION ON NI CATALYST

摘要

Water-gas shift reaction (WGSR) plays a significant role inrnindustrial catalytic hydrogen production. Ni catalyst is an efficientrnand economical catalyst for WGSR, while it can also catalyzernmethanation that lowers hydrogen selectivity. First-principles studyrnand micro-kinetic modeling have been performed to investigate thernreaction mechanisms to elucidate selectivities of hydrogenrnproduction on Ni(111), Ni(211) and Ni(100) surfaces. Byrnunderstanding the fundamental mechanism that governs the catalyticrnbehavior, we can evaluate and predict the catalytic performance (e.g.rnbimetallic system, promoter effect) to achieve rational catalystrndesign.