Bhattacharjee, Satadeep Lee, Seung-Cheol 2024-01-19T23:33:10Z 2024-01-19T23:33:10Z 2021-08-31 2018-01-11 1932-7447 https://pubs.kist.re.kr/handle/201004/121806 The role of spin orientation on the reactivity of oxygen reduction reaction (ORR) intermediates (O, OH) on a ferromagnetic electrode surface is studied using constrained density functional theory formalism. We show that the strength of the binding of these reaction intermediates depend on their relative spin orientations with respect to the magnetization of the electrode. This suggests that oxygen-based electrochemical reactions on ferromagnetic catalyst surfaces can be controlled through the applied magnetic field. In the present study, we demonstrate such a possibility through the study of an oxygen reduction reaction on a PdFe (001) surface by introducing a new concept: spin orientation dependent overpotential. Also, we have explained the origin of lower dissociation barrier for the O-2, molecule on ferromagnetic surfaces when its spin moment is antiparallel to the surface magnetization as reported in the recent experiments. English American Chemical Society PT-M M REDUCTION ACTIVITY 1ST PRINCIPLES CO ELECTROCATALYSTS PERFORMANCE CATALYSTS DESIGN NI MAGNETISM Controlling Oxygen-Based Electrochemical Reactions through Spin Orientation Article 10.1021/acs.jpcc.7b10147 1 The Journal of Physical Chemistry C, v.122, no.1, pp.894 - 901 The Journal of Physical Chemistry C 122 1 894 901 scie scopus 000422814200096 2-s2.0-85040517633 Chemistry, Physical Nanoscience & Nanotechnology Materials Science, Multidisciplinary Chemistry Science & Technology - Other Topics Materials Science Article PT-M M REDUCTION ACTIVITY 1ST PRINCIPLES CO ELECTROCATALYSTS PERFORMANCE CATALYSTS DESIGN NI MAGNETISM Density Functional Theory Catalyst Spin orientation Magnetic Material Oxygen Reduction Reaction