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Tunning the Band Gap of 1T’-WTe2 by Uniaxial Strain
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作者 Jingyi Liu 《Journal of Applied Mathematics and Physics》 2022年第3期772-778,共7页
The QSH edge channels can be used to connect dissipationless nanoelectronic devices, when the topological edge states and the bulk states have the perfectly spaced. But the monolayer 1T’-WTe<sub>2</sub> b... The QSH edge channels can be used to connect dissipationless nanoelectronic devices, when the topological edge states and the bulk states have the perfectly spaced. But the monolayer 1T’-WTe<sub>2</sub> bulk state is metallic nature, with edge channel lengths around 100 nm, which hinders its further study. By simulating the different terminational edge states, using the GGA-1/2 method to calculate, we found a stable terminational edge state. And under strain engineering, fixed the a-axis, the band gap gradually increases with the b-axis tensile. When the tensile to 2.9%, the band gap increases to 245 meV. It greatly improves the application of 1T’-WTe<sub>2</sub>. During the phase transition of the material from half-metal to insulator, the topology of edge states remains unchanged, showing strong robustness. Thus introducing strain can make 1T’-WTe<sub>2</sub> a suitable material for fundamental research or topological electronic devices. 展开更多
关键词 1T’-WTe2 Band Gap Uniaxial Strain gga-1/2
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单原子Ru_(1)-N_(x)/C(x=3,4)催化剂活化H_(2)、H_(2)O和CH_(3)OH的理论研究 被引量:1
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作者 张寅胜 苟进韬 +1 位作者 刘挺豪 杨华清 《化学研究与应用》 CAS 北大核心 2024年第10期173-178,共6页
在GGA-PBE/DNP水平下,构建了两种氮掺杂石墨烯负载Ru单原子催化剂,记作Ru_(1)-N_(x)/C(x=3,4)。在热力学上,Ru_(1)-N_(4)/C比Ru_(1)-N_(3)/C更稳定。研究了Ru_(1)-N_(x)/C(x=3,4)对H_(2)、H_(2)O和CH_(3)OH的活化性能。H_(2)、H_(2)O和C... 在GGA-PBE/DNP水平下,构建了两种氮掺杂石墨烯负载Ru单原子催化剂,记作Ru_(1)-N_(x)/C(x=3,4)。在热力学上,Ru_(1)-N_(4)/C比Ru_(1)-N_(3)/C更稳定。研究了Ru_(1)-N_(x)/C(x=3,4)对H_(2)、H_(2)O和CH_(3)OH的活化性能。H_(2)、H_(2)O和CH_(3)OH在Ru_(1)-N_(3)/C上的化学吸附比在Ru_(1)-N_(4)/C上的化学吸附更强。同时,在实验温度下,它们在Ru_(1)-N_(x)/C(x=3,4)上的解离均为吸能反应。在动力学上,Ru_(1)-N_(4)/C活化解离H_(2)、H_(2)O和CH_(3)OH的能力均强于Ru_(1)-N_(3)/C。在水溶液中,两种催化剂对H2的活化较H_(2)O更强。在甲醇溶液中,Ru_(1)-N_(3)/C对CH_(3)OH的活化强于对H_(2)的活化;Ru_(1)-N_(4)/C对H_(2)的活化强于对CH_(3)OH的活化。 展开更多
关键词 gga-PBE Ru_(1)-N_(x)/C H_(2) H_(2)O CH_(3)OH 活化
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