The basic unsettled problem of CO poisoning of platinum catalyst is addressed with the introduction of single dopant atoms on small cationic platinum clusters. Here, ‘Rh’, ‘Ru’ and ‘Sn’ doped on Pt_n⁺ (n=3 and 4) clusters are investigated under three DFT functional (MN12-SX, M06-D3 and TPSSh) using def2TZVPP basis set. Our findings reveal a notable amount of reduction of adsorption energy equal to 0.3 eV for dopant Sn over dopant Ru and Rh in Pt₃⁺ cluster with MN12-SX functional. Thus, the promotional effect of Sn on Pt catalyst could be a suitable system for improved CO tolerance.

中文翻译：

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单一金属掺杂剂（Rh，Ru和Sn）对Pt _n ⁺（n = 3和4）团簇的控制CO耐受性的影响

铂催化剂的CO中毒的基本未解决问题是通过在小型阳离子铂簇上引入单个掺杂原子解决的。在这里，使用def2TZVPP基集在三个DFT功能（MN12-SX，M06-D3和TPSSh）下研究了掺杂在Pt _n ⁺（n = 3和4）簇上的“ Rh”，“ Ru”和“ Sn” 。我们的发现表明，在具有MN12-SX功能的Pt ₃ ⁺簇中，与Sn和Ru和Rh相比，Sn的吸附能显着降低，等于0.3 eV 。因此，Sn对Pt催化剂的促进作用可能是提高CO耐受性的合适系统。