Pan Hui
Institute of Applied Physics and Materials Engineering, Faculty of Science and Technology, University of Macau, Macau SAR, China.
Sci Rep. 2014 Jun 26;4:5348. doi: 10.1038/srep05348.
Catalyst-driven electrolysis of water is considered as a "cleanest" way for hydrogen production. Finding cheap and abundant catalysts is critical to the large-scale implementation of the technology. Two-dimensional metal dichalcogenides nanostructures have attracted increasing attention because of their catalytic performances in water electrolysis. In this work, we systematically investigate the hydrogen evolution reduction of metal dichalcogenides monolayers based on density-functional-theory calculations. We find that metal disulfide monolayers show better catalytic performance on hydrogen production than other metal dichalcogenides. We show that their hydrogen evolution reduction strongly depends on the hydrogen coverage and the catalytic performance reduces with the increment of coverage because of hydrogenation-induced lower conductivity. We further show that the catalytic performance of vanadium disulfide monolayer is comparable to that of Pt at lower hydrogen coverage and the performance at higher coverage can be improved by hybridizing with conducting nanomaterials to enhance conductivity. These metal disulfide monolayers with lower overpotentials may apply to water electrolysis for hydrogen production.
催化剂驱动的水电解被认为是制氢的“最清洁”方式。找到廉价且丰富的催化剂对于该技术的大规模应用至关重要。二维金属二硫属化物纳米结构因其在水电解中的催化性能而受到越来越多的关注。在这项工作中，我们基于密度泛函理论计算系统地研究了金属二硫属化物单层的析氢还原反应。我们发现金属二硫化物单层在制氢方面比其他金属二硫属化物表现出更好的催化性能。我们表明它们的析氢还原反应强烈依赖于氢覆盖度，并且由于氢化导致的电导率降低，催化性能会随着覆盖度的增加而降低。我们进一步表明，在较低氢覆盖度下，二硫化钒单层的催化性能与铂相当，并且在较高覆盖度下，通过与导电纳米材料杂化以提高电导率，其性能可以得到改善。这些具有较低过电位的金属二硫化物单层可应用于水电解制氢。
