Program

I.1 -- Invited, NCTP-41

Date: Monday, 1 August 2016

Time: 09h25 - 09h55

Ab initio study of Pd-skin/Pd3Fe(111) Electrocatalyst for oxygen reduction reaction

Do Ngoc Son (1,*), Nguyen Dinh Quang (1), Phan Van Cao (1), Pham Ngoc Thanh (1), My Phuong Pham-Ho (1,2,*)

(1) Ho Chi Minh City University of Technology, VNU-HCM, Ho Chi Minh City, Vietnam; (2) Institute for Computational Science and Technology at Ho Chi Minh City, Ho Chi Minh City, Vietnam *Corresponding author: phmphuong@yahoo.com (M.P. P-H); dnson@hcmut.edu.vn (DNS)

Oxygen reduction reaction (ORR) is an important reaction occurring on the cathode electrocatalytic surface of proton exchange membrane fuel cells. Developing new electrocatalysts by alloying inexpensive metals other than the well-known but expensive Pt is one of the most feasible and economical schemes to improve the performance of the fuel cells to a practical level. Electrocatalysts of Pd-skin/Pd3Fe(111) alloy have emerged as one of the most promising candidates. However, no detailed researches are available for the ORR activity and the stability of this alloy in the ORR environment. Therefore, we employed the density functional theory calculations to study the Pd-skin/Pd3Fe(111) alloy to clarify the following subjects: (1) the ORR activity, (2) the stability of Pd-skin/Pd3Fe(111) alloy, and (3) effects of electrode potential on the formation of the ORR intermediates. The results will be useful for a rational design of better electrocatalytic cathodes for proton exchange membrane fuel cells. Acknowledgement This research is funded by the Ho Chi Minh City Department of Science and Technology.

Presenter: Do Son