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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Mitigation of CO poisoning on functionalized Pt-TiN surfaces
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Mitigation of CO poisoning on functionalized Pt-TiN surfaces

机译：官能化PT-TIN表面CO中毒的缓解

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摘要

It has been previously reported that the system of single Pt atoms embedded in N-vacancy (V_N) sites on the TiN(100) surface (Pt-TiN) could be a promising catalyst for proton exchange membrane fuel cells (PEM FCs). The adsorption of molecules on Pt-TiN is an important step, when it is incorporated as the anode or cathode of PEM FCs. Utilizing first principles calculations based on density functional theory, systematic investigations are performed on the adsorption of several atomic and molecular species on the Pt-TiN system, as well as the co-adsorption of them. The favorable binding sites and adsorption energies of several molecular species, namely carbon dioxide (CO2), carbon monoxide (CO), oxygen (O2), hydrogen (H2), hydroxyl (OH), an oxygen atom (0), and a hydrogen atom (H), are explored. For each, the adsorption energy and preferred binding site are identified and the vibrational frequencies calculated. It is found that CO2, CO and H prefer the Pt top site while OH and O favorably adsorb on the Ti top site. When CO and OH are co-adsorbed on the Pt-TiN(100) surface, OH weakens the adsorption of CO. The weakening effect is enhanced by increasing the coverage of OH. A similar behavior occurs for H and OH co-adsorption on the Pt-TiN(100) surface. Because co-adsorption with OH and H species weakens the adsorption of CO on Pt-TiN, it is expected that the acid and base conditions in PEM FCs could mitigate CO poisoning on functionalized Pt-TiN surfaces.
机译：先前已经报道，嵌入在锡（100）表面（PT-TIN）上的N空位（V_N）位点的单PT原子系统可以是质子交换膜燃料电池（PEM FCS）的有望催化剂。当其作为PEM FCS的阳极或阴极结合时，PT-TIN上分子的吸附是重要的步骤。利用基于密度函数理论的第一个原理计算，对PT-TIN系统的若干原子和分子物种的吸附来进行系统研究，以及它们的共吸收。有利的结合位点和几种分子物种的吸附能量，即二氧化碳（CO 2），一氧化碳（CO），氧（O 2），氢气（H2），羟（OH），氧原子（0）和氢气探索原子（h）。对于每个，鉴定吸附能量和优选的结合位点，并计算振动频率。结果发现CO 2，CO和H更喜欢PT顶部位点，而OH和O有利地吸附在Ti顶部位点。当CO和OH共同吸附在PT-TIN（100）表面上时，OH削弱了CO的吸附。通过增加OH的覆盖率来增强弱化效果。 H和OH在PT-TIN（100）表面上的共吸收时出现类似的行为。因为与OH和H物种的共吸收削弱了CO在PT-TIN上的吸附，因此预计PEM FCS中的酸和碱条件可能会在官能化PT-TIN表面上减轻CO中毒。

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    R. Q. Zhang; C.-E. Kim; B.-D. Yu;

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    Global E~3 Institute and Department of Materials Science and Engineering Yonsei University 120-749 Seoul Korea.;

    Global E~3 Institute and Department of Materials Science and Engineering Yonsei University 120-749 Seoul Korea.;

    Department of Physics University of Seoul Seoul 130-743 Korea;

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  • 正文语种 eng
  • 中图分类 物理学;化学;
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