【摘 要】
:
Recent experimental studies have shown that the FePt nanoparticles(NPs)assembled on graphene exhibit enhanced durability and catalytic activity for oxygen r
【机 构】
:
KeyLaboratoryforPhoto/ElectroBandgapMaterials,MinistryofEducation,HarbinNormalUniversity,Harbin15002
【出 处】
:
第八届国际分子模拟与信息技术应用学术会议
论文部分内容阅读
Recent experimental studies have shown that the FePt nanoparticles(NPs)assembled on graphene exhibit enhanced durability and catalytic activity for oxygen reduction reaction(ORR)than Pt—only catalysts.In this work,we have performed density functional theory calculations to investigate the stability and reactivity of several FenPt13-n NPs deposited on defective graphene for ORR,where n is adopted as 0,1,2,and 3,respectively.The results indicate that the alloying between Fe and Pt can enhance the stability of NPs and promote their oxygen reduction activity.Moreover,the monovacancy site in the graphene can provide anchoring sites for these bimetallic NPs by forming strong metal–substrate interaction,ensuring their high stability.Importantly,the O2 adsorption on these composites is weakened in various ways,which is ascribed to the change in their averaged d-band center.Thus,these composites exhibit superior catalytic performance in ORR by providing a balance in the O2 binding strength that allows for enhanced turnover.Our results may be useful to unravel the high stability and reactivity of defective graphene-FePt NPs for ORR from a theoretical perspective.
其他文献
Carbon-encapsulated ruthenium–carbon(Ru–C)nanoalloys were synthesized by dynamic shocks.The Ru–C alloy shows a new fcc structure different from the origi
Two sp+sp3-hybridized yne-diamond(YD)allotropes are designed by employing first-principle calculations.The YDs are constructed by replacing half carbon sing
本文通过浸渍-提拉法及煅烧过程在导电玻璃(FTO)表面制备了LaFeO3导电薄膜,并利用X-射线衍射(XRD),扫描电子显微镜(SEM)等方法对所得产物进行表征,结果显示LaFeO3导电薄膜被
本实验通过一种水相合成稀土Eu掺杂的CdSe:Eu量子点,该掺杂量子点电致化学发光(ECL)强度是未掺杂量子点的五倍,通过调节Eu的掺杂浓度可以有效地调控CdSe:Eu量子点的最佳ECL强
Development of low-cost and highly efficient electrocatalysts for oxygen reduction reaction(ORR)is still a great challenge for the large-scale application o
Developing metal-free catalysts for CO oxidation has been a key scientific issue in solving the growing environmental problems caused by CO emission.In this
Replacing precious Pt-based catalysts with cheap and earthabundant materials to facilitate the sluggish oxygen reduction reaction(ORR)at the cathode is crit
We investigated the structural and electronic properties of Pt13 nanoparticles on various nitrogen(N)-doped graphene and their interaction with O by density
Encouraged by the great promise of metal–nitrogen–carbon(M–N–C)materials in replacing Pt for catalyzing the oxygen reduction reaction(ORR),metal–P spec
Effectively trapping lithium polysulfide(Li2Sx)species on host materials is an effective method to suppress the polysulfide shuttle,thus enhancing the cycli