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| 1 | Ru-doped phosphorene for electrochemical ammonia synthesis显示文摘The electrochemical ammonia synthesis has attracted increasing attention due to its energy saving characteristics.However,developing novel electrocatalysts and their mechanism remain great challenges.Here,several transition metal(TM)atoms doped on phosphorene were studied as N2 fixation electrocatalysts by using density functional theory(DFT)calculations.The results demonstrate that single Ru atom doped phosphorene shows an excellent catalytic activity for ammonia synthesis via the enzymatic pattern.A small overpotential of 0.696 V is achieved for this process.The effect of oxidation in the catalyst was also discussed in our work.Oxidation deactivates the catalyst,which should be avoided in the experiment.Our outcomes offer a novel perspective for single-atom catalytic ammonia synthesis with phosphorene as a substrate. | Jian-Dong Liu Zeng-Xi Wei Yu-Hai Dou Yue-Zhan Feng Jian-Min Ma | 2020 | Rare Metals2020，39，8： | 4 |
| 2 | Li掺杂单层Janus MoSSe电子结构和光学性质的第一性原理研究显示文摘运用第一性原理方法,研究了不同浓度碱金属Li的掺杂对单层Janus MoSSe的电子结构和光学性质的影响。计算结果表明:Li替代掺杂后,其结合能数值均为负值,表明在掺杂过程中释放出能量,Li掺杂Janus MoSSe体系具有良好的稳定性。能带结构分析发现,Li掺杂后能在单层Janus MoSSe禁带中引入杂质能级,从而使它由直接带隙半导体变为间接带隙半导体,并减小了带隙值。其中,当掺杂物质的量分数为6.25%时,Li替代掺杂Se面时的禁带宽度减小更多,其对电子结构的调制效果更好。光学性质研究表明,Li的掺杂能改变该材料可见光区的吸收系数和静态介电常数ε(0)。Li替代掺杂增大了材料的光吸收率,使其对可见光吸收能力有所增强,具有太阳光能量收集或光催化等方面的潜在应用价值。 | 孙志远 唐梅 张欣欣 汪建容 Nsajigwa Mwankemwa 肖祎 张伟斌 | 2021 | 广西师范大学学报(自然科学版)2021，39，6： | 1 |
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