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表面掺杂对cop(101)析氢反应的理论研究
首发时间：2024-05-29
摘要：氢能作为一种重要的清洁能源，对实现碳达峰、碳中和目标，构建安全高效的能源体系具有关键作用。在现有的电解水制氢中存在商用pt等贵金属基催化剂价格昂贵等缺点。过渡金属磷化物因低成本、储量丰富等优点被认为是贵金属催化剂的潜在替代品。其中cop被广泛关注，以提高其电解水催化性能为目标的材料改性和机理研究在不断推进。本文采用第一性原理计算方法，以设计高效的电解水催化剂为目标，对fe、ni原子在cop(101)表面不同掺杂构型下的析氢活性进行理论研究。研究表明掺杂使cop(101)表面的活性位点发生转移、导电性增强，进而使其具有较好的析氢催化性能。
关键词： 物理化学
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theoretical study of surface doping on cop(101) hydrogen evolution reaction
abstract：as an important clean energy, hydrogen energy plays a key role in achieving the goal of carbon peaking, carbon neutralization and building a safe and efficient energy system. in the existing electrolysis of water to produce hydrogen, there are shortcomings such as the high price of commercial pt and other precious metal-based catalysts. transition metal phosphides are considered as potential alternatives to precious metal catalysts due to their low cost and abundant reserves. among them, cop has been widely concerned, and material modification and mechanism research aiming at improving its catalytic performance for water electrolysis are constantly advancing. in this paper, the hydrogen evolution activity of fe and ni atoms with different doping configurations on the surface of cop(101) was theoretically studied by using the first-principles calculation method to design an efficient electrolyzed water catalyst. studies have shown that doping causes the active sites on the surface of cop(101) to transfer and the conductivity to be enhanced, which in turn makes it have better hydrogen evolution catalytic performance.
keywords： physical chemistry
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表面掺杂对cop(101)析氢反应的理论研究
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