Adsorption characteristics of CO adsorbed on pristine 4,12,2-graphyne(4,12,2-G)and Fe-doped 4,12,2-graphyne(Fe-4,12,2-G)are studied by first-principles calculations.It is shown that CO is only physically adsorbed on p...Adsorption characteristics of CO adsorbed on pristine 4,12,2-graphyne(4,12,2-G)and Fe-doped 4,12,2-graphyne(Fe-4,12,2-G)are studied by first-principles calculations.It is shown that CO is only physically adsorbed on pristine 4,12,2-G.Fe atoms can be doped into 4,12,2-G stably and lead to band gap opening.After doping,the interaction between Fe-4,12,2-G and CO is significantly enhanced and chemisorption occurs.The maximum adsorption energy reaches-1.606 e V.Meanwhile,the charge transfer between them increases from 0.009e to 0.196e.Moreover,the electric field can effectively regulate the adsorption ability of the Fe-4,12,2-G system,which is expected to achieve the capture and release of CO.Our study is helpful to promote applications of two-dimensional carbon materials in gas sensing and to provide new ideas for reversible CO sensor research.展开更多
Both sustainable development in environment and safety of high-power systems require to develop a novel lead-free dielectric capacitor with high energy density(Wrec)at low applied electric field.In this work,a remarka...Both sustainable development in environment and safety of high-power systems require to develop a novel lead-free dielectric capacitor with high energy density(Wrec)at low applied electric field.In this work,a remarkably high Wrec of 2.9 J/cm^(3) accompanying with energy storage efficiency of 56% was achieved in Ag_(0.9)Sr_(0.05)NbO_(3) ceramic at a low applied electric field of 190 kV/cm,by improving antiferroelectricity and introducing relaxor behaviour.The improved anti-ferroelectric stability was attributed to the decreased tolerance factor and average electronegativity difference,while the relaxor behaviour was associated with the increased disordered local structure by Sr-doping.Moreover,the Ag_(0.9)Sr_(0.05)NbO_(3) ceramics also exhibited outstanding temperature stability in energy density with small variation less than 5% over 20-140℃.The results indicate that the Ag_(0.9)Sr_(0.05)NbO_(3) ceramic is a promising candidate for low-electric-field driving capacitors.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant No.52072132)。
文摘Adsorption characteristics of CO adsorbed on pristine 4,12,2-graphyne(4,12,2-G)and Fe-doped 4,12,2-graphyne(Fe-4,12,2-G)are studied by first-principles calculations.It is shown that CO is only physically adsorbed on pristine 4,12,2-G.Fe atoms can be doped into 4,12,2-G stably and lead to band gap opening.After doping,the interaction between Fe-4,12,2-G and CO is significantly enhanced and chemisorption occurs.The maximum adsorption energy reaches-1.606 e V.Meanwhile,the charge transfer between them increases from 0.009e to 0.196e.Moreover,the electric field can effectively regulate the adsorption ability of the Fe-4,12,2-G system,which is expected to achieve the capture and release of CO.Our study is helpful to promote applications of two-dimensional carbon materials in gas sensing and to provide new ideas for reversible CO sensor research.
基金supported by National Natural Science Foundation of China(Grants 11864004)Guangxi Natural Science Foundation(Grants 2017GXNSFBA198132,2016GXNSFAA380214,2016GXNSFCB380006 and 2017GXNSFFA198015)+2 种基金Science and Technology Major Project of Guangxi,(Grant AA17204100)Innovation Project of Guangxi Graduate Education(Grant YCSW2019053)the funds of the State Key Laboratory of New Ceramics and Fine Processing,Tsinghua University,Beijing(100084),China.
文摘Both sustainable development in environment and safety of high-power systems require to develop a novel lead-free dielectric capacitor with high energy density(Wrec)at low applied electric field.In this work,a remarkably high Wrec of 2.9 J/cm^(3) accompanying with energy storage efficiency of 56% was achieved in Ag_(0.9)Sr_(0.05)NbO_(3) ceramic at a low applied electric field of 190 kV/cm,by improving antiferroelectricity and introducing relaxor behaviour.The improved anti-ferroelectric stability was attributed to the decreased tolerance factor and average electronegativity difference,while the relaxor behaviour was associated with the increased disordered local structure by Sr-doping.Moreover,the Ag_(0.9)Sr_(0.05)NbO_(3) ceramics also exhibited outstanding temperature stability in energy density with small variation less than 5% over 20-140℃.The results indicate that the Ag_(0.9)Sr_(0.05)NbO_(3) ceramic is a promising candidate for low-electric-field driving capacitors.
