Theoretical investigations on SiC2 siligraphene as promising metal-free catalyst for oxygen reductio

来源 :第十三届全国计算机化学学会会议 | 被引量 : 0次 | 上传用户：RyanDay

【摘要】

：

【作者】

：

Huilong Dong Bin Lin Keith Gilmore Tingjun Hou Shuit-Tong Lee Youyong Li

【机构】

：

Institute of Functional Nano & Soft Materials(FUNSOM),Soochow University,Suzhou,Jiangsu 215123

【出处】

：

第十三届全国计算机化学学会会议

【发表日期】

：

2015年7期

【关键词】

：

Oxygen reduction reaction Metal-free catalyst Doped graphene Density functional

下载到本地 , 更方便阅读

下载此文赞助VIP

声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架

论文部分内容阅读

　　The design and discovery of high-performance metal-free catalytic materials for oxygen reduction reaction(ORR)electrocatalysis is vital for the development of fuel cells.By performing density functional theory(DFT)calculations,we investigate the potential applications of SiC2 siligraphene(g-SiC2)as metal-free ORR catalyst.

其他文献

Hydrogenation of biomass-derived levulinic acid to γ-valerolactone catalyzed by PNP-Ir pincer comple

Density functional theory(DFT)calculations were used to study the mechanisms for hydrogenation of biomass-derived levulinic acid(LA)to γ-valerolactone(GVL)catalyzed by PNP-ligated(PNP = 2,6-bis(di-ter

会议

hydrogenationcatalytic mechanismiridiumdensity functional theoryγ-valerolact

Multiscale Simulation of Biomolecules

We introduce the work of multiscale simulation of biomolecules,including two aspects:(1)QM/MM simulation of spectra of GTP in Ras protein.Ras protein has the catalytic activity of hydrolyzing the guan

会议

QM/MM simulationRas proteinvibrational spectracoarse-grained sites

Metabolomic identification of novel biomarkers of nasopharyngeal carcinoma and its potential role in

Nasopharyngeal carcinoma is one of the most common malignancies in the south of China.In this study,we adopted a metabolomic method to investigate the metabolic disorders in NPC and evaluate the effec

会议

MetabolomicsNasopharyngeal carcinomaBiomarkerPLS-DA

Mechanism of Unique Gold-Catalyzed Chemo-and Site-SelectiveC-H Functionalization of Phenols:A DFT St

A recent experimental study reveals that the gold-carbenes have an unprecedented chemoand site-selectivity toward the functionalization of C-H bond of phenol.To understand the chemo-and site-selectivi

会议

gold-carbeneC-H bond functionalizationDFT calculations

How Does RNA Sequence Context Determine the Structures

RNA plays a critical role in various biological progresses either for its genetic information orregulatory function.Extensive efforts have been made to explore RNA structures forunderstanding their fu

会议

Pacman Mechanism and Triggering Behavior Controlled Kinetics inMetal Nanoparticle Catalyzed Cutting

Metal nanoparticle based cutting is a promising way to produce graphene nanostructures withsmooth and well-aligned edges.To obtain an atomistic understanding of its underlyingmechanisms,we perform a s

会议

The Role of Oxygen-Containing Functional Groups in Adsorption and Reaction of Gas Molecules on Graph

The unique electronic and structural properties of graphene oxides(GOs) may offerextraordinary potential in the desigh of high-performance molecular sensors and novelcatalysts.Using the density functi

会议

不同等键反应计算标准生成焓准确性的研究

标准生成焓是计算含能材料比冲量、爆轰参数(爆压、爆速)，从而衡量含能材料能量特性的基本数据。理论上预测标准生成焓可以有效利用资源，避免实验盲目性，减少对低能敏感炸药在实验合成上造成的浪费，对新炸药的分子设计和品优炸药的筛选具有重要意义。

会议

含能化合物标准生成焓等键反应密度泛函理论

Theoretical studies on the Mechanism of Formation of Ketones by Palladium-catalysed Desulfitative Re

The mechanisms of palladium-catalysed desulfitative reaction of arylsulfinic acids with arylnitriles to afford ketones have received particular attention in organometallic chemistry.Themechanisms were

会议

The combination of multiscale simulation methods and its applicationson solar cell materials and nan

Here I am going to report recent research progress in my group,which includes combinationof multiscale simulations to study different materials.By combining atomistic simulation,mesoscale simulation a

会议

Theoretical investigations on SiC2 siligraphene as promising metal-free catalyst for oxygen reductio

与本文相关的学术论文