Småbråten Didrik R, Strømsheim Marie D, Peters Thijs A
Department of Sustainable Energy Technology, SINTEF Industry, 0314 Oslo, Norway.
Hydrogen Mem-Tech AS, 7038 Trondheim, Norway.
Membranes (Basel). 2025 May 1;15(5):135. doi: 10.3390/membranes15050135.
Ammonia (NH) represents a promising zero-emission fuel in hydrogen fuel cells. Membrane reactors for NH decomposition based on Pd-alloys have demonstrated high NH conversion, high hydrogen diffusivity, and high hydrogen selectivity, which allows for the production of high-purity H without the need for gas separation or purification. However, it is observed that Pd-alloy membranes are to a various degree prone to H flux inhibition in the presence of NH. Hence, finding proper means to tailor the surface adsorption properties through, e.g., alloying is imperative to further improve the technology. In the current work, hydrogen and ammonia co-adsorption phenomena on (1 1 1) and Pd(1 1 1) ( = Pd, Ru, Ag, Au, Cu) surfaces are studied using density functional theory calculations. It is shown that the surface adsorption properties are strongly dependent on the surface composition, which can be linked to the corresponding electronic structure at the membrane surface.
氨（NH₃）在氢燃料电池中是一种很有前景的零排放燃料。基于钯合金的氨分解膜反应器已表现出高氨转化率、高氢扩散率和高氢选择性，这使得无需气体分离或提纯就能生产高纯度氢气。然而，据观察，在有氨存在的情况下，钯合金膜在不同程度上容易出现氢通量抑制现象。因此，找到合适的方法，比如通过合金化来调整表面吸附特性，对于进一步改进该技术至关重要。在当前工作中，利用密度泛函理论计算研究了氢和氨在（1 1 1）和钯（1 1 1）（X = Pd、Ru、Ag、Au、Cu）表面的共吸附现象。结果表明，表面吸附特性强烈依赖于表面组成，而这又与膜表面相应的电子结构有关。
