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Dissociative adsorption of O2 on strained Pt(111)†
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2018-06-21 00:00:00 , DOI: 10.1039/c8cp01966e Tiantian Xue 1, 2, 3, 4, 5 , Chao Wu 1, 2, 3, 4, 5 , Xiangdong Ding 1, 2, 3, 4, 5 , Jun Sun 1, 2, 3, 4, 5
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2018-06-21 00:00:00 , DOI: 10.1039/c8cp01966e Tiantian Xue 1, 2, 3, 4, 5 , Chao Wu 1, 2, 3, 4, 5 , Xiangdong Ding 1, 2, 3, 4, 5 , Jun Sun 1, 2, 3, 4, 5
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The adsorption and dissociation of O2 and the adsorption of O* adatoms over strained Pt(111) surfaces have been systematically studied using density functional theory calculations. When the applied bilateral strain ranges from compressive (−5%) to tensile (5%), the adsorption strengths of O and O2 at various sites can be varied substantially by 0.3 to 0.9 eV. Moreover, the preferred adsorption site of O2 also changes from tbt to tfb when tensile strain is larger than 3%. The activation barrier of O2 dissociation can be significantly varied by nearly 0.4 eV from −3% to 3% strain. Meanwhile, the combination of O* adatoms and the applied strain can pull the Pt atom out of the surface and result in dramatic surface buckling. The z direction shift of a Pt atom sandwiched by two fcc O* adatoms is over 0.45 Å when compressive strain goes beyond −2%. The abnormal non-linear responses of O adsorption strength and the lateral O–O interaction to strain all arise from the up-buckled Pt atom. We show that strain is a very powerful tool for tuning the thermodynamic and kinetic properties of oxygen adsorption, dissociation and surface bucking of metal surfaces, which are crucial for understanding the catalytic properties and initial oxidation of transition metal based catalysts.
中文翻译：
O 2在应变Pt（111）上的解离吸附†
使用密度泛函理论计算系统地研究了应变Pt（111）表面上O 2的吸附和解离以及O *原子的吸附。当施加的双向应变在压缩（-5％）到拉伸（5％）的范围内时，O和O 2在各个位置的吸附强度可以相差0.3至0.9 eV。此外，当拉伸应变大于3％时，O 2的优选吸附位点也从tbt改变为tfb。从-3％到3％应变，O 2离解的激活势垒可以相差近0.4 eV。同时，O *原子和所施加的应变的结合可将Pt原子拉出表面，并导致剧烈的表面屈曲。这当压缩应变超过-2％时，被两个fcc O *原子夹在中间的Pt原子的z方向位移超过0.45Å。O吸附强度的异常非线性响应和O–O横向相互作用对应变的影响都是由于Pt原子向上弯曲引起的。我们表明，应变是调节氧吸附，金属表面的离解和表面弯曲的热力学和动力学性质的非常强大的工具，这对于理解过渡金属基催化剂的催化性质和初始氧化至关重要。
更新日期：2018-06-21
中文翻译：
O 2在应变Pt（111）上的解离吸附†
使用密度泛函理论计算系统地研究了应变Pt（111）表面上O 2的吸附和解离以及O *原子的吸附。当施加的双向应变在压缩（-5％）到拉伸（5％）的范围内时，O和O 2在各个位置的吸附强度可以相差0.3至0.9 eV。此外，当拉伸应变大于3％时，O 2的优选吸附位点也从tbt改变为tfb。从-3％到3％应变，O 2离解的激活势垒可以相差近0.4 eV。同时，O *原子和所施加的应变的结合可将Pt原子拉出表面，并导致剧烈的表面屈曲。这当压缩应变超过-2％时，被两个fcc O *原子夹在中间的Pt原子的z方向位移超过0.45Å。O吸附强度的异常非线性响应和O–O横向相互作用对应变的影响都是由于Pt原子向上弯曲引起的。我们表明，应变是调节氧吸附，金属表面的离解和表面弯曲的热力学和动力学性质的非常强大的工具，这对于理解过渡金属基催化剂的催化性质和初始氧化至关重要。
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