基于第一性原理计算的SOEC双钙钛矿型氢电极材料设计及电极反应动力学研究

项目名称： 基于第一性原理计算的SOEC双钙钛矿型氢电极材料设计及电极反应动力学研究

项目编号： No.51502153

项目类型： 青年科学基金项目

立项/批准年度： 2016

项目学科： 一般工业技术

项目作者： 葛奔

作者单位： 清华大学

项目金额： 21万元

中文摘要： 固体氧化物电解池（SOEC）关键材料是目前新能源材料领域的研究热点，但其氢电极材料仍以Ni-YSZ复合氢电极材料为主。该材料虽然具有高电导率等突出优点，但是也存在着诸如Ni高温高湿下易烧结团聚、Ni高温挥发、易杂质中毒等尚未解决的难题。双钙钛矿材料有独特的晶体结构，普遍具备结构稳定、氧化还原稳定、高混合电导、高催化活性等优点，是一种非常有希望替代Ni-YSZ的SOEC氢电极材料。本项目拟研发出一种更加适用于SOEC特殊工作环境的双钙钛矿结构氢电极新材料，为SOEC氢电极替代材料的研发提供一个新的研究思路。为避免“炒菜法”进行新材料研发的盲目性，特以第一性原理模拟计算为理论指导，预测材料的性能，有目的性地设计氢电极新材料，并深入探索氢电极侧电极反应动力学过程，为双钙钛矿材料作为SOEC氢电极催化H2O (g)分解机理的研究奠定理论基础。

中文关键词： 固体氧化物电解池；双钙钛矿；第一性原理；氢电极；动力学

英文摘要： Key materials of solid oxide electrolysis cell (SOEC) is currently a research hotspot in the new energy material domain. However, Ni-YSZ cermet is still the typical hydrogen electrode material applied in SOEC. Although this material has a high electrical conductivity and some other advantages, there are still unsolved problems, such as aggregation of Ni caused by high temperature and high humidity, evaporation of Ni at high temperature, poisoning by impurities in the materials, etc. Double-perovskite oxides, which have unique crystal structures and generally have advantages like high catalytic activity, stable structure, redox stability, etc., can be a potential alternative hydrogen electrode material applied in SOEC. This project attempts to develop a double-perovskite-structured hydrogen electrode material which is more applicable to the special working environment of SOEC, and provides a new research idea in R&D of alternative hydrogen electrode materials for SOEC. To avoid the blindness of new materials R&D using cooking method, this project is based on first-principle calculation, aims to predict material properties, purposefully design new hydrogen electrode materials, explore the reaction kinetics in the hydrogen electrode side, and establish theoretical basis of research on H2O(g) decomposition mechanism in double-perovskite hydrogen electrode of SOEC.

英文关键词： Solid oxide electrolysis cell;Double-perovskite;First-principle;Hydrogen electrode;Kinetic