MBenes: emerging 2D materials as efficient electrocatalysts for the nitrogen reduction reaction.,Nanoscale Horizons

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MBenes: emerging 2D materials as efficient electrocatalysts for the nitrogen reduction reaction.
Nanoscale Horizons ( IF 8.0 ) Pub Date : 2020-05-15 , DOI: 10.1039/d0nh00242a
Xiaowei Yang ₁ , Chanjuan Shang , Si Zhou , Jijun Zhao

Affiliation

MBenes, an emerging family of two-dimensional (2D) transition metal borides, have recently been synthesized in experiment and hold great promise for 2D ferromagnets and metal ion batteries. With a well-defined layered structure and outstanding electrical conductivity, MBenes provide an ideal platform for exploring the catalytic behavior of boride surfaces at the atomic level. Herein, we exploit ten kinds of MBenes for electrocatalysis of the N₂ reduction reaction (NRR). By comprehensive first-principles calculations, we show that MBenes have high stability in aqueous environments and excellent selectivity toward the NRR against the hydrogen evolution reaction (HER). Intriguingly, both the surface boron and metal atoms of MBenes can serve as the active sites owing to the co-existence of occupied and unoccupied p (d) states for the boron (metal) atoms, while the boron reaction centers provide even superior activity compared to the metal atoms. Moreover, the activity of these 2D borides can be tuned by engineering their work function. Our theoretical results shine light on utilizing metal borides as a new category of non-precious catalysts for nitrogen fixation, and illuminate the fundamental principles for controlling their catalytic performance.

中文翻译：

MBenes：新兴的2D材料，可作为氮还原反应的高效电催化剂。

MBenes是一种新兴的二维（2D）过渡金属硼化物家族，最近在实验中得到了合成，对2D铁磁体和金属离子电池具有广阔的前景。MBenes具有定义明确的分层结构和出色的电导率，为探索硼化物表面在原子水平上的催化行为提供了理想的平台。本文中，我们利用十种MBenes进行N _2的电催化还原反应（NRR）。通过全面的第一性原理计算，我们证明了MBenes在水性环境中具有很高的稳定性，并且对NRR具有极高的选择性，可抵抗氢析出反应（HER）。有趣的是，由于硼（金属）原子的占据和未占据的p（d）状态共存，因此MBenes的表面硼和金属原子都可以作为活性位点，而与硼相比，硼反应中心的活性更高金属原子。而且，这些二维硼化物的活性可以通过工程化它们的功函数来调整。我们的理论结果为将金属硼化物用作一类用于固氮的非贵金属催化剂提供了新的亮点，并阐明了控制其催化性能的基本原理。

更新日期：2020-06-29

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