Das, Pritam Lee, Young-Su Lee, Seung-Cheol Bhattacharjee, Satadeep 2024-01-19T09:31:01Z 2024-01-19T09:31:01Z 2023-06-29 2023-06 0360-3199 https://pubs.kist.re.kr/handle/201004/113655 Hydrogen-based fuels demand high-density storage that can operate at ambient temper-atures. Pd and its alloys are the most studied metal hydrides for hydrogen fuel cell ap-plications. This study presented an alternative Pd alloy for hydrogen storage that can store and release hydrogen at room temperature. The surface of the most commonly studied Pd (110) was modified with Au and Rh such that the hydrogen adsorption energy was 0.49 eV and the release temperature was 365 K. Both values are quite close to the optimal values for the adsorption energy and release temperature of a hydrogen fuel cell in real use. We further show that the modified Pd (110) surface has significantly stronger oxygen evolution reaction (OER) catalytic properties than the pure Pd (110) surface.(c) 2023 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved. English Pergamon Press Ltd. Computational design of a new palladium alloy with efficient hydrogen storage capacity and hydrogenation-dehydrogenation kinetics Article 10.1016/j.ijhydene.2023.01.367 1 International Journal of Hydrogen Energy, v.48, no.49, pp.18795 - 18803 International Journal of Hydrogen Energy 48 49 18795 18803 N scie scopus 001009295200001 2-s2.0-85148717997 Chemistry, Physical Electrochemistry Energy & Fuels Chemistry Electrochemistry Energy & Fuels Article TOTAL-ENERGY CALCULATIONS MOLECULAR-HYDROGEN PD CATALYSTS HYDRIDE Hydrogen storage Palladium alloy First-principles calculations Release temperature