Ling Chongyi, Shi Li, Ouyang Yixin, Chen Qian, Wang Jinlan
Department of Physics Southeast University Nanjing 211189 China.
Department of Physics Southeast University Nanjing 211189 China; Synergetic Innovation Center for Quantum Effects and Applications (SICQEA) Hunan Normal University Changsha 410081 China.
Adv Sci (Weinh). 2016 Jun 28;3(11):1600180. doi: 10.1002/advs.201600180. eCollection 2016 Nov.
Developing alternatives to precious Pt for hydrogen production from water splitting is central to the area of renewable energy. This work predicts extremely high catalytic activity of transition metal (Fe, Co, and Ni) promoted two-dimensional MXenes, fully oxidized vanadium carbides (VCO), for hydrogen evolution reaction (HER). The first-principle calculations show that the introduction of transition metal can greatly weaken the strong binding between hydrogen and oxygen and engineer the hydrogen adsorption free energy to the optimal value ≈0 eV by choosing the suitable type and coverage of the promoters as well as the active sites. Strain engineering on the performance of transition metal promoted VCO further reveals that the excellent HER activities can maintain well while those poor ones can be modulated to be highly active. This study provides new possibilities for cost-effective alternatives to Pt in HER and for the application of 2D MXenes.
开发用于水分解制氢的替代贵金属铂的材料是可再生能源领域的核心。这项工作预测了过渡金属（铁、钴和镍）促进的二维MXenes，即完全氧化的碳化钒（VCO），对析氢反应（HER）具有极高的催化活性。第一性原理计算表明，引入过渡金属可以大大削弱氢与氧之间的强结合，并通过选择合适的促进剂类型和覆盖度以及活性位点，将氢吸附自由能调控到最佳值≈0 eV。对过渡金属促进的VCO性能进行应变工程进一步表明，优异的HER活性可以很好地保持，而那些较差的活性可以被调节为高活性。这项研究为HER中铂的经济高效替代材料以及二维MXenes的应用提供了新的可能性。
