Electrochemical reactivity and fractional conductance of nanowires
Electrochemical reactivity and fractional conductance of nanowires
复制标题
纳米线的电化学反应性和分数电导
DOI：
10.1016/j.elecom.2009.07.012
复制
发表时间：
2009
影响因子：
5.4
通讯作者：
W. Schmickler
中科院分区：
文献类型：
--
作者：
E. Santos;P. Quaino;Germán J Soldano;W. Schmickler
作者小组设计的电催化理论与密度泛函理论相结合，研究了单原子纳米线对氢的电化学反应性。在Cu和Au线上，氢原子比在本体金属的平面表面上吸附更强烈，而在Ag上吸附较弱。这些结果解释了最近观察到的分数电导电化学Cu和Au纳米线在析氢区域。自由能表面的吸附和放电的质子显示低的激活势垒的顺序为0.1 eV的Au和0.5 eV的Cu。因此，Au和最令人惊讶的Cu线都有望成为析氢的良好催化剂。
A theory for electrocatalysis devised in the authors’ group is combined with density functional theory to investigate the electrochemical reactivity of monoatomic nanowires towards hydrogen. On Cu and Au wires, hydrogen atoms are much more strongly adsorbed than on planar surfaces of the bulk metal, while on Ag adsorption is weak. These results explain recent observations of fractional conductances on electrochemical Cu and Au nanowires in the hydrogen evolution region. Free energy surfaces for the adsorption and discharge of the proton show low activation barriers of the order of 0.1eV for Au and 0.5eV for Cu. Thus, both Au and, most surprisingly, Cu wires promise to be good catalysts for hydrogen evolution.