Cha, Hwa-Woong Song, Giseong Min, Kyeongseok Akpe, Shedrack G. Kim, Junseong Yoon, Sung Pil Baeck, Sung-Hyeon Ham, Hyung Chul 2025-06-23T02:00:09Z 2025-06-23T02:00:09Z 2025-06-23 2025-07 0360-3199 https://pubs.kist.re.kr/handle/201004/152647 This study investigates the activities of Ni-M (M = transition metals) bimetallic catalysts in Molten Carbonate Electrolysis Cells (MCEC) for hydrogen production via steam methane reforming (SMR) under electrolyte poisoning conditions by using the density functional theory (DFT) and experimental approach. Focusing on the cost-effective and high-activity Ni (211) catalyst, the study addresses the challenge of electrolyte (Li2CO3, K2CO3) evaporation leading to catalyst deactivation. Utilizing DFT, we examined partially electrolyte-poisoned Ni (211) slab models, particularly assessing potassium (K) atom effects. The study proposes bimetallic Ni-M surface alloy catalysts, such as Ni-V, demonstrating enhanced electrolyte poisoning resistance and superior catalytic activity compared to pure Ni. The findings highlight the potential of these catalysts to improve MCEC system efficiency, offering a more economical alternative to precious metal catalysts. English Elsevier Ni-based bimetallic surface alloy catalysts for enhanced poisoning resistance in steam methane reforming: A combined DFT and experimental study Article 10.1016/j.ijhydene.2025.06.032 1 International Journal of Hydrogen Energy, v.144, pp.152 - 164 International Journal of Hydrogen Energy 144 152 164 N scie scopus 001509089900005 2-s2.0-105007148025 Chemistry, Physical Electrochemistry Energy & Fuels Chemistry Electrochemistry Energy & Fuels Article GENERALIZED GRADIENT APPROXIMATION EVANS-POLANYI RELATION VOLCANO CURVE PD ENSEMBLES ADSORPTION PERFORMANCE HYDROGEN