In this work, we have studied the comparative effects of vacancies and the addition of two different metallic species (ie, boron and nickel) on mechanical properties of reduced graphene oxide (rGO) with the help of an atomistic simulation toolkit. Calculations related to elastic constants, stress distribution, and localized stresses have shown that the doping of boron has a promising ability to overcome the loss in mechanical properties of a single layer graphene sheet which generally degrades due to the presence of vacancies. Though nickel is also having good mechanical properties and chemical activity but unfavorable for being used as a dopant in graphene. This should be due to the larger atomic size of nickel atoms which creates high localized stresses in the predefined structure of graphene. The presence of these metallic species in doped‐rGO has been experimentally confirmed with the help of Raman spectroscopy, energy‐dispersive X‐ray spectroscopy, and X‐ray photoelectron spectroscopy. Finally, the composites prepared with doped‐rGO and acrylonitrile‐butadiene‐styrene have shown that nearly 7% doping of boron in rGO improved the tensile strength by 27%, tensile modulus by 8% and storage modulus by 53%.

中文翻译：

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选择性金属种类的添加对石墨烯/丙烯腈-丁二烯-苯乙烯复合材料力学性能的影响

在这项工作中，我们借助原子模拟工具包研究了空位的比较效应以及两种不同金属物种（即硼和镍）的添加对还原氧化石墨烯（rGO）的机械性能的影响。与弹性常数，应力分布和局部应力有关的计算表明，硼的掺杂具有克服单层石墨烯片机械性能下降的前景，该性能通常由于空位的存在而降低。尽管镍还具有良好的机械性能和化学活性，但是不利于在石墨烯中用作掺杂剂。这应归因于镍原子的较大原子尺寸，这会在预定的石墨烯结构中产生较高的局部应力。借助拉曼光谱，能量色散X射线光谱和X射线光电子能谱，已通过实验证实了掺杂rGO中这些金属物质的存在。最后，掺杂rGO和丙烯腈-丁二烯-苯乙烯制备的复合材料表明，在rGO中掺杂近7％的硼可将抗拉强度提高27％，拉伸模量提高8％，储能模量提高53％。