First-principles investigation of BiVO3 for thermochemical water splitting
First-principles investigation of BiVO3 for thermochemical water splitting
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DOI：
10.1016/j.ijhydene.2018.11.125
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发表时间：
2019-01-15
影响因子：
7.2
通讯作者：
Jishi, Radi A.
中科院分区：
文献类型：
--
作者：
Ong, Marc;Campbell, Quinn;Jishi, Radi A.
热化学水裂解是一种有前途的清洁制氢方法，在严重依赖化石燃料的社会中具有高度相关性。利用演化方法和密度泛函理论，我们预测了BiVO3的结构和电子性质。我们建立在以前的文献，开发一个框架，以评估热化学水裂解制氢循环的热力学。我们使用这些结果来考虑BiVO3作为热化学分解水的催化剂的可行性。我们发现，对于BiVO3，热还原和气体裂解反应是有利的，在典型的温度条件下。我们预测，采用BiVO3作为催化剂的热化学水裂解循环产生的氢气产量与常用的催化剂相当。(C)2018年氢能出版有限责任公司。由爱思唯尔有限公司出版。保留所有权利。
Thermochemical water splitting is a promising clean method of hydrogen production of high relevance in a society heavily reliant on fossil fuels. Using evolutionary methods and density functional theory, we predict the structure and electronic properties of BiVO3. We build on previous literature to develop a framework to evaluate the thermodynamics of thermochemical water splitting cycles for hydrogen production. We use these results to consider the feasibility of BiVO3 as a catalyst for thermochemical water splitting. We show that for BiVO3, both the thermal reduction and gas splitting reactions are thermodynamically favorable under typical temperature conditions. We predict that thermochemical water splitting cycles employing BiVO3 as a catalyst produce hydrogen yields comparable to those of commonly used catalysts. (C) 2018 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.