Computational design of a new palladium alloy with efficient hydrogen storage capacity and hydrogenation-dehydrogenation kinetics

被引：8

作者：

Das, Pritam ^{[1
]}

Lee, Young-Su ^{[3
]}

Lee, Seung-Cheol ^{[2
]}

Bhattacharjee, Satadeep ^{[1
]}

机构：

[1] Indo Korea Sci & Technol Ctr IKST, Bengaluru 560065, India

[2] KIST, Elect Mat Res Ctr, Seoul 136791, South Korea

[3] Korea Inst Sci & Technol, Ctr Energy Mat Res, Seoul 02792, South Korea

来源：

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2023年 / 48卷 / 49期

关键词：

Hydrogen storage; Palladium alloy; First-principles calculations; Release temperature; TOTAL-ENERGY CALCULATIONS; MOLECULAR-HYDROGEN; PD; CATALYSTS; HYDRIDE;

D O I：

10.1016/j.ijhydene.2023.01.367

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：18795 / 18803

页数：9

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