Catalytic water dehydrogenation and formation on nickel: Dual path mechanism in high electric fields

摘要: Abstract To better understand the water/Ni electronic interaction relevant to many industrial catalytic processes, we performed a comprehensive investigation of water dehydrogenation–formation on Ni surfaces. Three perspectives were considered: interactions (i) over two distinct surfaces, (ii) in presence pre-adsorbed O atom, and (iii) under influence different electric fields. The theoretical results showed that Ni(2 1 1) lowered overall reaction energies reactions as compared with Ni(1 1 1). A atom largely accelerated dehydrogenation Ni(2 1 1). negative field significantly promoted while positive greatly enhanced formation processes. Experimental evidence consumption surface compositions verifies these qualitative findings during methane steam reforming applied conditions. Overall, an can play critical role dynamics, which is important when designing water-based