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Investigation of 2D Boridene from First Principles and Experiments
Advanced Functional Materials ( IF 18.5 ) Pub Date : 2022-01-05 , DOI: 10.1002/adfm.202109060 Pernilla Helmer 1 , Joseph Halim 1 , Jie Zhou 1 , Roopathy Mohan 2 , Björn Wickman 2 , Jonas Björk 1 , Johanna Rosen 1
Advanced Functional Materials ( IF 18.5 ) Pub Date : 2022-01-05 , DOI: 10.1002/adfm.202109060 Pernilla Helmer 1 , Joseph Halim 1 , Jie Zhou 1 , Roopathy Mohan 2 , Björn Wickman 2 , Jonas Björk 1 , Johanna Rosen 1
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Recently, a 2D metal boride – boridene – has been experimentally realized in the form of single-layer molybdenum boride sheets with ordered metal vacancies, through selective etching of the nanolaminated 3D parent borides (Mo2/3Y1/3)2AlB2 and (Mo2/3Sc1/3)2AlB2. The chemical formula of the boridene was suggested to be Mo4/3B2-xTz, where Tz denotes surface terminations. Here, the termination composition and material properties of Mo4/3B2-xTz from both theoretical and experimental perspectives are investigated. Termination sites are considered theoretically for termination species T = O, OH, and F, and the energetically favored termination configuration is identified at z = 2 for both single species terminations and binary termination mixes of different stoichiometries in ordered and disordered configurations. Mo4/3B2-xTz is shown to be dynamically stable for multiple termination stoichiometries, displaying semiconducting, semimetallic, or metallic behavior depending on how different terminations are combined. The approximate chemical formula of a freestanding film of boridene is attained as Mo1.33B1.9O0.3(OH)1.5F0.7 from X-ray photoelectron spectroscopy (XPS) analysis which, within error margins, is consistent with the theoretical results. Finally, metallic and additive-free Mo4/3B2-xTz shows high catalytic performance for the hydrogen evolution reaction, with an onset potential of 0.15 V versus the reversible hydrogen electrode.
中文翻译：
从第一原理和实验研究二维硼烯
最近，通过选择性刻蚀纳米层压 3D 母体硼化物 (Mo 2/3 Y 1/3 ) 2 AlB 2，实验性地实现了具有有序金属空位的单层硼化钼片形式的 2D 金属硼化物——硼烯。(Mo 2/3 Sc 1/3 ) 2 AlB 2。硼烯的化学式被认为是Mo 4/3 B 2- x T z，其中T z表示表面末端。这里，Mo 4/3 B 2- x T z的终端组成和材料特性分别从理论和实验的角度进行了研究。理论上，对于终止物种 T = O、OH 和 F 考虑终止位点，并且对于 有序和无序构型中不同化学计量的单物种终止和二元终止混合物，在z = 2 处确定了能量有利的终止配置。Mo 4/3 B 2- x T z对于多种终端化学计量显示是动态稳定的，根据不同终端的组合方式显示出半导体、半金属或金属行为。独立式硼烯薄膜的近似化学式为 Mo 1.33 B 1.9 O0.3 (OH) 1.5 F 0.7来自 X 射线光电子能谱 (XPS) 分析，在误差范围内，与理论结果一致。最后，不含金属和添加剂的 Mo 4/3 B 2- x T z对析氢反应显示出高催化性能，与可逆氢电极相比，起始电位为 0.15 V。
更新日期：2022-01-05
中文翻译：
从第一原理和实验研究二维硼烯
最近，通过选择性刻蚀纳米层压 3D 母体硼化物 (Mo 2/3 Y 1/3 ) 2 AlB 2，实验性地实现了具有有序金属空位的单层硼化钼片形式的 2D 金属硼化物——硼烯。(Mo 2/3 Sc 1/3 ) 2 AlB 2。硼烯的化学式被认为是Mo 4/3 B 2- x T z，其中T z表示表面末端。这里，Mo 4/3 B 2- x T z的终端组成和材料特性分别从理论和实验的角度进行了研究。理论上，对于终止物种 T = O、OH 和 F 考虑终止位点，并且对于 有序和无序构型中不同化学计量的单物种终止和二元终止混合物，在z = 2 处确定了能量有利的终止配置。Mo 4/3 B 2- x T z对于多种终端化学计量显示是动态稳定的，根据不同终端的组合方式显示出半导体、半金属或金属行为。独立式硼烯薄膜的近似化学式为 Mo 1.33 B 1.9 O0.3 (OH) 1.5 F 0.7来自 X 射线光电子能谱 (XPS) 分析，在误差范围内，与理论结果一致。最后，不含金属和添加剂的 Mo 4/3 B 2- x T z对析氢反应显示出高催化性能，与可逆氢电极相比，起始电位为 0.15 V。
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