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Tunable photocatalytic water splitting and solar-to-hydrogen efficiency in β-PdSe2 monolayer
Catalysis Science & Technology ( IF 4.4 ) Pub Date : 2021-08-18 , DOI: 10.1039/d1cy00953b Mukesh Jakhar 1 , Ashok Kumar 1
Catalysis Science & Technology ( IF 4.4 ) Pub Date : 2021-08-18 , DOI: 10.1039/d1cy00953b Mukesh Jakhar 1 , Ashok Kumar 1
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Direct production of hydrogen from photocatalytic water splitting is a potential solution to overcome global energy crisis. Herein, based on first-principles calculations, we demonstrate that the two-dimensional β-PdSe2 monolayer is a promising candidate for efficient photocatalytic water splitting in acidic and alkaline media as well as neutral medium with highly efficient solar-to-hydrogen efficiency. β-PdSe2 monolayer shows low cleavage energy which endorses the possibility of its mechanical exfoliation from layered bulk β-PdSe2. Remarkably, β-PdSe2 monolayer is semiconducting with indirect band gap of 1.96 eV with perfect engulfing the redox potential of water in a wide range of pH of medium. β-PdSe2 monolayer exhibits good light harvesting ability and adequate driving forces for water redox reaction in wide range of pH (0 to 12). Comprehensive investigation of pH dependent water splitting indicates that the β-PdSe2 monolayer is a better candidate for efficient water splitting in alkaline media rather than acidic or neutral medium. In addition, high solar-to-hydrogen efficiency as high as ∼17% is obtained that shows β-PdSe2 monolayer a promising candidate for overall photocatalytic water-splitting.
中文翻译：
β-PdSe2单层中可调光催化水分解和太阳能制氢效率
通过光催化分解水直接制氢是克服全球能源危机的潜在解决方案。在此，基于第一性原理计算，我们证明了二维 β-PdSe 2单层是在酸性和碱性介质以及中性介质中具有高效太阳能到氢气效率的高效光催化水分解的有希望的候选者。β-PdSe 2单层显示出低裂解能，这证实了其从层状本体 β-PdSe 2机械剥离的可能性。值得注意的是，β-PdSe 2单层是半导体，间接带隙为 1.96 eV，在很宽的介质 pH 范围内完美地吞噬了水的氧化还原电位。β-PdSe 2单分子层在很宽的 pH 范围内（0 到 12）表现出良好的光收集能力和足够的水氧化还原反应驱动力。对依赖于 pH 值的水分解的综合研究表明，β-PdSe 2单层是在碱性介质而不是酸性或中性介质中有效分解水的更好候选者。此外，还获得了高达 17% 的太阳能-氢气效率，这表明 β-PdSe 2单层是整体光催化水分解的有希望的候选者。
更新日期：2021-09-04
中文翻译：
β-PdSe2单层中可调光催化水分解和太阳能制氢效率
通过光催化分解水直接制氢是克服全球能源危机的潜在解决方案。在此，基于第一性原理计算，我们证明了二维 β-PdSe 2单层是在酸性和碱性介质以及中性介质中具有高效太阳能到氢气效率的高效光催化水分解的有希望的候选者。β-PdSe 2单层显示出低裂解能，这证实了其从层状本体 β-PdSe 2机械剥离的可能性。值得注意的是，β-PdSe 2单层是半导体，间接带隙为 1.96 eV，在很宽的介质 pH 范围内完美地吞噬了水的氧化还原电位。β-PdSe 2单分子层在很宽的 pH 范围内（0 到 12）表现出良好的光收集能力和足够的水氧化还原反应驱动力。对依赖于 pH 值的水分解的综合研究表明，β-PdSe 2单层是在碱性介质而不是酸性或中性介质中有效分解水的更好候选者。此外，还获得了高达 17% 的太阳能-氢气效率，这表明 β-PdSe 2单层是整体光催化水分解的有希望的候选者。
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