Adsorption-energy-based activity descriptors for electrocatalysts in energy storage applications
Adsorption-energy-based activity descriptors for electrocatalysts in energy storage applications
复制标题
储能应用中电催化剂的基于吸附能的活性描述符
DOI：
10.1093/nsr/nwx119
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发表时间：
2017
影响因子：
20.6
通讯作者：
Wenqing Zhang
中科院分区：
文献类型：
--
作者：
Youwei Wang;Wujie Qiu;Erhong Song;Feng Gu;Zhihui Zheng;Xiaolin Zhao;Yingqin Zhao;Jianjun Liu;Wenqing Zhang
燃料电池、氨生产和锂空气电池等储能技术是应对能源危机和环境污染这一全球性挑战的重要战略。以超电势为直接判据，从理论和实验上说明了Li++e−和H++e−等带电物种的吸附能是描述与电输入/电输出效率相关的催化活性的中心参数。揭示了催化剂活性的本质与催化剂与带电物种之间的电子耦合有关。在吸附能的基础上，利用催化剂的电子性质进一步定义了d带中心、eg电子数和电荷转移量等活性参数，这些参数直接影响催化剂与带电物种之间的相互作用。本文的综述有助于理解这些电催化反应的催化机理，开发准确的催化描述符，为今后高通量计算和实验中筛选高活性催化剂提供依据。
Energy storage technologies, such as fuel cells, ammonia production and lithium-air batteries, are important strategies for addressing the global challenge of energy crisis and environmental pollution. Taking overpotential as a direct criterion, we illustrate in theory and experiment that the adsorption energies of charged species such as Li++e− and H++e− are a central parameter to describe catalytic activities related to electricity-in/electricity-out efficiencies. The essence of catalytic activity is revealed to relate with electronic coupling between catalysts and charged species. Based on adsorption energy, some activity descriptors such as d-band center, eg-electron number and charge-transfer capacity are further defined by electronic properties of catalysts that directly affect interaction between catalysts and charged species. The present review is helpful for understanding the catalytic mechanisms of these electrocatalytic reactions and developing accurate catalytic descriptors, which can be employed to screen high-activity catalysts in future high-throughput calculations and experiments.