论文标题
过渡金属掺杂的WSE $ _ {2} $单层型光催化水分裂的第一原理调查
First Principles Investigation of Transition Metal Doped WSe$_{2}$ Monolayer for Photocatalytic Water Splitting
论文作者
论文摘要
光催化水分裂是有限的化石燃料的一种有希望的可再生能源。从太阳能转换为氢燃料的有效性主要取决于材料。以前，研究人员研究了不同的TMD，例如WS $ _ {2} $和PDSE $ _ {2} $。这些材料在某些方面的表现很好，例如强大的吸附稳定性和有希望的能力，但是，他们的频段差距仍然不理想。在本文中，我们研究了一种新的TMD材料WSE $ _ {2} $，该$ _ {2} $目前用于异质结构Photocatalysts。据我们所知，这是对使用过渡金属掺杂的WSE $ _ {2} $作为光催化水分裂的潜在光催化剂的首次评估。使用第一原理计算，我们评估了原始WSE2以及CR，MO，TA和RE掺杂的WSE $ _ {2} $的频带间隙和其他光催化能力。与先前研究的TMD材料相比，我们的三种新研究的材料（原始的，浓度和掺杂的WSE $ _ {2} $）表现出更可取的频带差距，它们更接近理想（1.23EV）；我们材料的带边缘位置也更接近H $^{+} $/h $ _ {2} $的理想减少潜力和O $ _ {2} $/H $ _ {2} $ o的氧化潜力。此外，Mo和Ta掺杂的WSE $ _ {2} $单层会经历放热过程，表明稳定的单层。在三种选定的材料中，原始的WSE $ _ {2} $具有最强的水吸附能力。我们的结果证明了原始的，掺杂和掺杂的WSE $ _ {2} $作为水分裂的潜在光催化剂。
Photocatalytic water splitting is a promising renewable energy source as an alternative for limited fossil fuels. The effectiveness of the conversion from solar energy to hydrogen fuel relies primarily on the material. Previously, researchers studied different TMDs such as WS$_{2}$, and PdSe$_{2}$. These materials perform well in certain aspects such as strong adsorption stability and promising abilities for HER, however, their band gaps are still not ideal. In this paper, we studied a new TMD material WSe$_{2}$, which is currently used in heterostructure photocatalysts. To our knowledge, this is the first assessment of using transition metal doped WSe$_{2}$ as potential photocatalysts for photocatalytic water splitting. Using first principles calculations, we evaluated the band gaps and other photocatalytic abilities of pristine WSe2 as well as Cr, Mo, Ta, and Re doped WSe$_{2}$. Compared to previously studied TMD materials, three of our newly studied materials (pristine, Mo doped, and Ta doped WSe$_{2}$)demonstrated more desirable band gaps, which are closer to being ideal (1.23eV); The band edge positions of our materials are also closer to the ideal reduction potential of H$^{+}$/H$_{2}$ and the oxidation potential of O$_{2}$/H$_{2}$O. Furthermore, Mo and Ta doped WSe$_{2}$ monolayers undergo an exothermic process, indicating stable monolayers. Of the three selected materials, pristine WSe$_{2}$ exhibits the strongest water adsorption abilities. Our results substantiates pristine, Mo doped, and Cr doped WSe$_{2}$ as potential photocatalysts for water splitting.
