To understand the influence of structure and atom sites on the electrochemical properties of Sn-based anode materials,the lithium intercalation–deintercalation mechanisms into SnNi2Cu and SnNiCu2phases were studied u...To understand the influence of structure and atom sites on the electrochemical properties of Sn-based anode materials,the lithium intercalation–deintercalation mechanisms into SnNi2Cu and SnNiCu2phases were studied using the first-principle plane wave pseudo-potential method.Calculation results showed that both SnNi2Cu and SnNiCu2were unsuitable anode materials for lithium ion batteries.The Sn-based anode structure related to the number of interstitial sites,theoretical specific capacity,and volume expansion ratio.Different atom sites led to different forces at interstitial sites,resulting in variations in formation energy,density of states,and hybrid orbital types.In order to validate the calculated model,the SnNi2Cu alloy anode material was synthesized through a chemical reduction-codeposition approach.Experimental results proved that the theoretical design was reasonable.Consequently,when selecting Snbased alloy anodes,attention should be paid to maximizing the number of interstitial sites and distributing atoms reasonably to minimize forces at these sites and facilitate the intercalation and deintercalation of lithium ion.展开更多
文摘本文以聚苯乙烯球为模板,杨梅单宁/Cu2+混合物为前驱体,制备了三维有序多孔碳内嵌纳米Cu_2O-CuO(3D Cu_2O-CuO@C)锂离子电池负极材料。采用多种技术手段研究了3D Cu_2O-CuO@C结构形貌及其电化学性能。3D Cu_2O-CuO@C在电流密度为1.0 A·g-1的循环性能测试中,500次循环后其放电比容量为635.8 m A·h·g^(-1),表现出了高循环稳定性。在电流密度为8.0 A·g-1的大电流条件下,其放电比容量仍维持在173.4 m A·h·g^(-1),表现出了优异的高倍率性能。
基金supported by the National Natural Science Foundation of China(51201066,51171065,11204090,51101062)the Natural Science Foundation of Guangdong Province(S2012020010937,10351063101000001)+5 种基金Foundation for Distinguished Young Talents in Higher Education of Guangdong(2012LYM_0048,LYM09052)University-Industry Cooperation Projects of Guangdong Province,the Ministry of Education,Science&Technology(2011A091000014)the Scientific and TechnologicalPlan of Guangzhou City(2011J4100075)the Project of Department of Education of Guangdong Province(2013KJCX0050)Scientific Research and Cultivating Fund of Young Teachers in South China Normal Universitythe Scientific and Technological Plan of Guangdong Province,Guangzhou City and its Tianhe and Yuexiu Districts,China(2012B010400005,2012J2200031,2013-CY-007)
文摘To understand the influence of structure and atom sites on the electrochemical properties of Sn-based anode materials,the lithium intercalation–deintercalation mechanisms into SnNi2Cu and SnNiCu2phases were studied using the first-principle plane wave pseudo-potential method.Calculation results showed that both SnNi2Cu and SnNiCu2were unsuitable anode materials for lithium ion batteries.The Sn-based anode structure related to the number of interstitial sites,theoretical specific capacity,and volume expansion ratio.Different atom sites led to different forces at interstitial sites,resulting in variations in formation energy,density of states,and hybrid orbital types.In order to validate the calculated model,the SnNi2Cu alloy anode material was synthesized through a chemical reduction-codeposition approach.Experimental results proved that the theoretical design was reasonable.Consequently,when selecting Snbased alloy anodes,attention should be paid to maximizing the number of interstitial sites and distributing atoms reasonably to minimize forces at these sites and facilitate the intercalation and deintercalation of lithium ion.
