Oxygen Evolution Reaction on Pristine and Oxidized TiC (100) Surface in Li–O2 Battery
Oxygen Evolution Reaction on Pristine and Oxidized TiC (100) Surface in Li–O2 Battery
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DOI：
10.1021/acs.jpcc.7b12845
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发表时间：
2018-05
期刊：
影响因子：
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通讯作者：
Yingying Yang;Xiaowan Xue;Yuanhang Qin;Xu-dong Wang;M. Yao;Zhen Qin;Hao Huang
中科院分区：
文献类型：
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作者：
Yingying Yang;Xiaowan Xue;Yuanhang Qin;Xu-dong Wang;M. Yao;Zhen Qin;Hao Huang
通过第一性原理计算，构建了氧化TiC（100）表面，并与纯TiC（100）表面进行了表面稳定性和催化性能的比较。通过计算不同氧覆盖率下TiC（100）表面的形成能，确定了稳定的氧化表面。采用LixO 2（x = 2，1，0）分子吸附在TiC（100）表面的界面催化模型对OER过程进行了模拟。热力学计算结果表明，氧化后的TiC（100）表面具有较小的析氧势垒和较低的充电电压。吸电子O层在增加O2 x-（x = 2，1和0）向衬底的电荷转移方面起着重要作用，这有助于O22-的氧化和Li-O键的活化。理论结果很好地验证了TiC表面氧化作为Li-O2电池正极材料的潜在状态的实验结果。表面改性策略.
The oxidized TiC (100) surface has been constructed to compare the surface stability and catalytic performance with the pure TiC (100) surface in Li–O2 battery by first-principles calculations. The stable oxidized surface was determined by calculating the formation energies of TiC (100) surface under various O coverage rates. The interfacial catalytic models of LixO2 (x = 2, 1, and 0) molecules adsorbed on pristine and oxidized TiC (100) surface were used to simulate the OER process. The results of thermodynamics calculation indicate that the oxidized TiC (100) surface has smaller O2 evolution barrier and lower charge voltage. The electron-withdrawing O layer plays an important role in increasing charge transfer from O2x– (x = 2, 1, and 0) to the substrate, which is helpful for O22– oxidation and Li–O bond activation. The theoretical results have well verified experimental findings of the oxidized TiC surface as the potential state of TiC cathode material in the Li–O2 battery. The surface-modified strateg...