探索PtSO $_4$和PdSO $_4$阶段：基于进化算法的研究
Exploring PtSO$_4$ and PdSO$_4$ phases: an evolutionary algorithm based investigation
摘要：
金属硫酸盐的形成是排放后处理催化剂的主要挑战之一。与Pd形成PdSO $_4$的令人难以置信的硫酸化倾向性质不同，没有PtSO $_4$形成的实验证据。鉴于PtSO $_4$不存在的神秘性，我们使用基于进化算法的搜索技术和量子力学计算相结合的方法来探索PtSO $_4$.实验已知的PdSO $_4$被认为是我们的结果的比较和验证。我们预测了PtSO $_4$和PdSO $_4$在0 K下的许多可能的低能相，并在宽的温压条件下进一步研究。预测了PtSO $_4$和PdSO $_4$的一种全新的低能（四元$P4_2/m$）结构，它似乎是PtSO $_4$的最稳定相，也是实验已知的PdSO $_4$的单斜$C_2/c$相的竞争相.通过计算硫酸盐对可能分解产物的自由能，进一步验证了有限温度下的相稳定性。最后，温度-压力相图计算建立PtSO $_4$和PdSO $_4$。
英文摘要：
Metal sulfate formation is one of the major challenges to the emissions aftertreatment catalysts. Unlike the incredibly sulfation prone nature of Pd to form PdSO$_4$, no experimental evidence exits for the PtSO$_4$ formation. Given the mystery of nonexistence of the PtSO$_4$, we explore the PtSO$_4$ using a combined approach of evolutionary algorithm based search technique and quantum mechanical computations. Experimentally known PdSO$_4$ is considered for the comparison and validation of our results. We predict many possible low-energy phases of the PtSO$_4$ and PdSO$_4$ at 0K, which are further investigated under wide range of temperature-pressure conditions. An entirely new low-energy (tetragonal $P4_2/m$) structure of the PtSO$_4$ and PdSO$_4$ is predicted, which appears to be the most stable phase of the PtSO$_4$ and a competing phase of the experimentally known monoclinic $C_2/c$ phase of PdSO$_4$. Phase stability at finite temperature is further examined and verified by free energy calculations of sulfates towards their possible decomposition products. Finally, temperature-pressure phase diagrams are computationally established for both PtSO$_4$ and PdSO$_4$.
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