Physics Department, College of Science, Jouf University, Sakakah 11942, Saudi Arabia.
Department of Physics, College of Science and Humanities, Prince Sattam Bin Abdulaziz University, Al-Kharj 11942, Saudi Arabia.
Int J Mol Sci. 2024 Nov 9;25(22):12053. doi: 10.3390/ijms252212053.
The urgent demand for efficient CO reduction technologies has driven enormous studies into the enhancement of advanced catalysts. Here, we investigate the electronic properties and CO adsorption properties of CuAg bimetallic clusters, particularly CuAg, CuAg, CuAg, and CuAg, using generalized gradient approximation (GGA)/density functional theory (DFT). Our results show that the atomic arrangement within these clusters drastically affects their stability, charge transfer, and catalytic performance. The CuAg bimetallic cluster emerges as the most stable structure, revealing superior charge transfer and effective chemisorption of CO, which promotes effective activation of the CO molecule. In contrast, the CuAg bimetallic cluster, in spite of comparable adsorption energy, indicates insignificant charge transfer, resulting in less pronounced CO activation. The CuAg and CuAg bimetallic clusters also display high adsorption energies with remarkable charge transfer mechanisms, emphasizing the crucial role of metal composition in tuning catalytic characteristics. This thorough examination provides constructive insights into the design of bimetallic clusters for boosted CO reduction. These findings could pave the way for the development of cost-effective and efficient catalysts for industrial CO reduction, contributing to global efforts in carbon management and climate change mitigation.
高效 CO 还原技术的迫切需求推动了大量关于先进催化剂增强的研究。在这里，我们使用广义梯度近似（GGA）/密度泛函理论（DFT）研究了 CuAg 双金属团簇，特别是 CuAg、CuAg、CuAg 和 CuAg 的电子性质和 CO 吸附性质。我们的结果表明，这些团簇内的原子排列极大地影响了它们的稳定性、电荷转移和催化性能。CuAg 双金属团簇是最稳定的结构，表现出优异的电荷转移和 CO 的有效化学吸附，从而促进 CO 分子的有效活化。相比之下，CuAg 双金属团簇尽管具有相当的吸附能，但电荷转移不明显，导致 CO 的活化不明显。CuAg 和 CuAg 双金属团簇也表现出高吸附能和显著的电荷转移机制，强调了金属组成在调节催化特性方面的关键作用。这项全面的研究为设计用于增强 CO 还原的双金属团簇提供了有益的见解。这些发现为开发用于工业 CO 还原的具有成本效益和高效的催化剂铺平了道路，为全球的碳管理和气候变化缓解工作做出了贡献。
