Computational Screening of Electrocatalytic Materials for Hydrogen Evolution: Platinum Monolayer on Transitional Metals
Computational Screening of Electrocatalytic Materials for Hydrogen Evolution: Platinum Monolayer on Transitional Metals
复制标题
析氢电催化材料的计算筛选：过渡金属上的单层铂
DOI：
10.1021/acs.jpcc.8b09301
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发表时间：
2019
影响因子：
3.7
通讯作者：
Chen Xiaobo
中科院分区：
文献类型：
--
作者：
Li Xi Bo;Cao Tengfei;Zheng Feipeng;Chen Xiaobo
寻找不含或少含铂的析氢电催化材料是降低制氢成本的有效途径。因此，本工作利用密度泛函理论对析氢反应(HER)的电催化材料--过渡金属上的铂单分子膜(Pt/TM)进行了计算筛选。根据合成难度、在电化学环境中的稳定性、HER活性和经济成本等几个前提条件，选择了几种稳定、高活性、低成本的HER表面。较详细地，发现了铂/Tm(001)[Tm=Fe，Mo，V，W或Nb]，铂/Tm(111)[Tm=Ag，Pd或Au]，以及铂/Re(0001)部分具有与纯铂相当的高活性。特别是，五种铂/TM(001)表面是经济的，很少有报道。此外，由于具有合适的吸氢能力和较大的交换电流，铂/Tm(001)[W，Nb，V，Fe]甚至可能比纯铂更好。进一步的密度泛函分析表明，HER在Pt/T上的活性较高。
Searching for none or less Pt-containing electrocatalytic materials for hydrogen evolution is a promising way to reduce the cost of hydrogen production. Thus, a computational screening of electrocatalytic materials for hydrogen evolution reaction (HER), Pt monolayer on transitional metals (Pt/TM), are carried out by DFT in this work. According to several prerequisites, including difficulty of synthesis, stability in electrochemical environment, HER activity, and economical cost, several stable, high activity, and low cost surfaces for HER are chosen. In detail, the Pt/TM(001)[TM = Fe, Mo, V, W or Nb], Pt/TM(111)[TM = Ag, Pd or Au], and Pt/Re(0001) moieties are found to have a predicted high activity comparable to pure Pt. In particular, the five Pt/TM(001) surfaces are economical and seldom reported. Even more, Pt/TM(001)[W, Nb, V, Fe] may be even much better than pure Pt, for both the suitable hydrogen adsorption ability and larger exchange current. Further DFT analysis indicates the HER activity on Pt/T...