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First-Principles Study on O2 Adsorption and Dissociation Processes over Rh(100) and Rh(111) Surfaces
Langmuir ( IF 3.7 ) Pub Date : 2017-08-07 00:00:00 , DOI: 10.1021/acs.langmuir.7b02030 Lu Tan 1 , Liangliang Huang 2 , Qi Wang 1 , Yingchun Liu 1
Langmuir ( IF 3.7 ) Pub Date : 2017-08-07 00:00:00 , DOI: 10.1021/acs.langmuir.7b02030 Lu Tan 1 , Liangliang Huang 2 , Qi Wang 1 , Yingchun Liu 1
Affiliation
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Through DFT calculations, a systematic description of O2 adsorption and dissociation processes over Rh(100) and Rh(111) surfaces has been provided. The dominance of parallel orientation in molecularly adsorbed states and during the impinging processes has been identified, along with the explicit adsorption configurations and preferred impinging trajectories on both surfaces. The dissociation of O2 is found to occur either by precursor-mediated adsorption or by direct dissociation. O2 in its initial precursor state dissociates facilely on Rh(100), but this is a little harder on Rh(111) by going through a two-step process. The latter can be described as a preliminary rotation and subsequent dissociation, with the final locations of two O atoms disturbed easily by coadsorbed O atoms surrounding the dissociating O2 molecule due to the existence of a relatively flat potential energy surface stage along the way. The present work may provide the basis for kinetic modeling to investigate the catalytic properties on a realistic scale.
中文翻译：
Rh（100）和Rh（111）表面上O 2吸附和解离过程的第一性原理研究
通过DFT计算，提供了Rh（100）和Rh（111）表面上O 2吸附和解离过程的系统描述。已经确定了在分子吸附状态下以及在撞击过程中平行取向的优势，以及在两个表面上的明确的吸附构型和优选的撞击轨迹。发现O 2的解离通过前体介导的吸附或通过直接解离而发生。Ø 2在其初始前体状态下，Rh（100）易于解离，但是在Rh（111）上经过两步过程使其难于解离。后者可被描述为初步旋转和随后的解离，由于沿途存在相对平坦的势能表面阶段，两个O原子的最终位置很容易被解离的O 2分子周围的共吸附O原子干扰。本工作可为动力学模型研究在现实规模上研究催化性能提供基础。
更新日期：2017-08-07
中文翻译：
Rh（100）和Rh（111）表面上O 2吸附和解离过程的第一性原理研究
通过DFT计算，提供了Rh（100）和Rh（111）表面上O 2吸附和解离过程的系统描述。已经确定了在分子吸附状态下以及在撞击过程中平行取向的优势，以及在两个表面上的明确的吸附构型和优选的撞击轨迹。发现O 2的解离通过前体介导的吸附或通过直接解离而发生。Ø 2在其初始前体状态下，Rh（100）易于解离，但是在Rh（111）上经过两步过程使其难于解离。后者可被描述为初步旋转和随后的解离，由于沿途存在相对平坦的势能表面阶段，两个O原子的最终位置很容易被解离的O 2分子周围的共吸附O原子干扰。本工作可为动力学模型研究在现实规模上研究催化性能提供基础。
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