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Boosted Li2CO3 reversible conversion utilizing Cu-doped TiB MBene/graphene for Li–CO2 batteries
Journal of Materials Chemistry A ( IF 10.7 ) Pub Date : 2024-09-02 , DOI: 10.1039/d4ta05343e Tingting Luo , Qiong Peng , Mengmeng Yang , Haojie Hu , Junfei Ding , Yanli Chen , Xiu Gong , Jingliang Yang , Yunpeng Qu , Zeyou Zhou , Xiaosi Qi , Zhimei Sun
Journal of Materials Chemistry A ( IF 10.7 ) Pub Date : 2024-09-02 , DOI: 10.1039/d4ta05343e Tingting Luo , Qiong Peng , Mengmeng Yang , Haojie Hu , Junfei Ding , Yanli Chen , Xiu Gong , Jingliang Yang , Yunpeng Qu , Zeyou Zhou , Xiaosi Qi , Zhimei Sun
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Two-dimensional transition metal borides (MBenes), particularly TiB, hold promise as electrocatalysts for CO2-related reactions. However, their bifunctional catalytic performance for reversible Li2CO3 conversion in Li–CO2 batteries remains inferior to that of Ru-based catalysts. We addressed this issue by introducing tensile strain and doping late transition metal atoms (Mn, Fe, Co, Ni, Cu) into the basal plane of a TiB MBene/graphene heterostructure. Spin-polarized density functional theory (DFT) calculations revealed that the Cu-doped TiB/graphene catalyst (Cu/Ti17B18/G) exhibits an ultralow CO2 reduction and evolution overpotential of 0.66 V, enhancing Li2CO3 nucleation and reversible conversion with carbon products. This improvement is attributed to weakened adsorption of O-containing intermediates on the Cu-doped surface, facilitated by the down-shifted d-band center and increased antibonding state occupancy. Consequently, Cu/Ti17B18/G emerges as a promising bifunctional electrocatalyst for Li–CO2 batteries, outperforming pristine TiB/G and other reported catalysts. Furthermore, its bifunctional activity can be further improved by applying x-direction tensile strain. Molecular dynamics simulations combined with explicit solvent models further confirmed the catalytic durability and stability of Cu/Ti17B18/G in solution. This work provides valuable atomic-scale insights for exploring advanced Li–CO2 battery catalysts.
中文翻译:
利用用于 Li-CO2 电池的 Cu 掺杂 TiB MBene/石墨烯增强 Li2CO3 可逆转换
二维过渡金属硼化物(MBenes),特别是TiB,有望作为CO 2相关反应的电催化剂。然而,它们在Li-CO 2电池中可逆Li 2 CO 3转化的双功能催化性能仍然不如Ru基催化剂。我们通过引入拉伸应变并将后过渡金属原子(Mn、Fe、Co、Ni、Cu)掺杂到 TiB MBene/石墨烯异质结构的基面中解决了这个问题。自旋极化密度泛函理论(DFT)计算表明,Cu掺杂TiB/石墨烯催化剂(Cu/Ti 17 B 18 /G)表现出0.66 V的超低CO 2还原和演化超电势,增强了Li 2 CO 3成核和与碳产品的可逆转化。这种改进归因于含氧中间体在铜掺杂表面上的吸附减弱,这是由于d带中心下移和反键态占据增加所促进的。因此,Cu/Ti 17 B 18 /G 成为一种有前途的 Li-CO 2电池双功能电催化剂,其性能优于原始 TiB/G 和其他报道的催化剂。此外,通过施加x方向拉伸应变可以进一步提高其双功能活性。 分子动力学模拟结合显式溶剂模型进一步证实了Cu/Ti 17 B 18 /G在溶液中的催化耐久性和稳定性。这项工作为探索先进的 Li-CO 2电池催化剂提供了宝贵的原子尺度见解。
更新日期:2024-09-05
中文翻译:
![](https://scdn.x-mol.com/jcss/images/paperTranslation.png)
利用用于 Li-CO2 电池的 Cu 掺杂 TiB MBene/石墨烯增强 Li2CO3 可逆转换
二维过渡金属硼化物(MBenes),特别是TiB,有望作为CO 2相关反应的电催化剂。然而,它们在Li-CO 2电池中可逆Li 2 CO 3转化的双功能催化性能仍然不如Ru基催化剂。我们通过引入拉伸应变并将后过渡金属原子(Mn、Fe、Co、Ni、Cu)掺杂到 TiB MBene/石墨烯异质结构的基面中解决了这个问题。自旋极化密度泛函理论(DFT)计算表明,Cu掺杂TiB/石墨烯催化剂(Cu/Ti 17 B 18 /G)表现出0.66 V的超低CO 2还原和演化超电势,增强了Li 2 CO 3成核和与碳产品的可逆转化。这种改进归因于含氧中间体在铜掺杂表面上的吸附减弱,这是由于d带中心下移和反键态占据增加所促进的。因此,Cu/Ti 17 B 18 /G 成为一种有前途的 Li-CO 2电池双功能电催化剂,其性能优于原始 TiB/G 和其他报道的催化剂。此外,通过施加x方向拉伸应变可以进一步提高其双功能活性。 分子动力学模拟结合显式溶剂模型进一步证实了Cu/Ti 17 B 18 /G在溶液中的催化耐久性和稳定性。这项工作为探索先进的 Li-CO 2电池催化剂提供了宝贵的原子尺度见解。