本文最后更新于221 天前，其中的信息可能已经过时。
思路
产生表面缺陷可以改变ReS2的电导率、电子密度、配位环境、分子吸收/脱附能、与环境的相互作用和能带隙，从而促进快速HER。表面缺陷可以根据其起源分类为本征缺陷和掺杂诱导策略。本征缺陷是由格子节点上的原子损失引起的，而掺入引起的缺陷是由占据格子间隙位或取代正常原子的杂原子引起的
在受限生长策略的帮助下，过量的前体预计将被吸收在初级纳米点周围，部分阻碍定向晶体生长，并导致在空位周围形成具有不同S/Mo比的富含缺陷的结构。
实验任务（废弃）
| Re:S | 10mA/cm2 | Tafel | ECSA | CDL | |
| 1:4 | x | ||||
| 1:6 | x | ||||
| 1:8 | x | ||||
| 1:10 | √ | ||||
| 1:20 | x |
理论计算
| 名称 | 结构优化 | 自洽 | 非自洽 | 零点能 |
| ReS2 | √ | √ | √ | |
| ReS2-14号S吸附H | √ | √ | √ | √ |
| ReS2-14号S缺失 | √ | √ | √ | |
| ReS2-26号S吸附H | √ | √ | √ | √ |
| ReS2-26号S缺失 | √ | √ | √ | |
| ReS2-6号S吸附H | √ | √ | √ | √ |
| ReS2-6号S缺失 | √ | √ | √ | |
| ReS2-18号S吸附H | √ | √ | √ | √ |
| ReS2-18号S缺失 | √ | √ | √ | |
| ReS2-14、26号S缺失 | √ | √ | √ | |
| ReS2-14号S缺失吸附H | √ | √ | ||
| ReS2-26号S缺失吸附H | √ | √ | ||
| ReS2-18号S缺失吸附H | √ | √ | ||
| ReS2-16号S缺失吸附H | √ | √ |
| 名称 | free energy（eV） | zpe | T∆S | zpe–T∆S | G | ∆GH* |
| H2 | -6.75 | 0.28 | 0.4 | -1.2 | -6.87 | |
| ReS2 | -357.78045447 | x | x | x | -357.78045447 | |
| ReS2-14号S吸附H | -359.95227373 | 0.230073 | 0.009416 | 0.220657 | -359.731617 | 1.48383747 |
| ReS2-14号S缺失 | -351.60492509 | x | x | x | ||
| ReS2-26号S吸附H | -358.83302322 | 0.140858 | 0.021503 | 0.119355 | -358.713668 | 2.50178 |
| ReS2-26号S缺失 | -350.41378453 | x | x | x | ||
| ReS2-6号S吸附H | -359.95292840 | 0.229975 | 0.009372 | 0.220603 | -359.732325 | 1.48312947 |
| ReS2-6号S缺失 | -351.60534891 | x | x | x | ||
| ReS2-18号S吸附H | -358.83310130 | 0.141019 | 0.021310 | 0.119709 | -358.713392 | 2.5020624 |
| ReS2-18号S缺失 | -350.41382316 | x | x | x | ||
| ReS2-center12号S吸附H | -359.04676371 | |||||
| ReS2-14、26号S缺失 | -344.28969432 | x | x | x | ||
| ReS2-14号S缺失吸附26H | -353.48041389 | 0.216872 | 0.009234 | 0.207638 | -353.272776 | 1.7671492 |
| ReS2-26号S缺失吸附14H | -353.08000866 | 0.229780 | 0.009307 | 0.220473 | -352.859536 | 0.98924887 |
| ReS2-18号S缺失吸附6H | -353.07997381 | 0.229666 | 0.009393 | 0.220273 | -352.859701 | 0.98912235 |
| ReS2-6号S缺失吸附18H | -353.48497978 | 0.214839 | 0.009572 | 0.205267 | -353.279713 | 1.76063613 |
| ReS2-14、26号S缺失吸附30H | -347.01361814 | 0.228036 | 0.010345 | 0.217691 | -346.795927 | 0.92876718 |
| ReS2-14、26号S缺失吸附6H | -347.01371350 | 0.228036 | 0.010345 | 0.217691 | 346.786002 | 0.92867182 |
| ReS2-26号S缺失吸附16Re的氢 | -354.42866562 | 0.186509 | 0.005788 | 0.180721 | -354.247945 | -0.39916009 |
| 名称 | free energy（eV） | zpe | T∆S | zpe–T∆S | G | ∆GH* |
| ReS2-14号S吸附H | -359.95227373 | 0.230073 | 0.009416 | 0.220657 | -359.731617 | 1.48383747 |
| ReS2-26号S吸附H | -358.83302322 | 0.140858 | 0.021503 | 0.119355 | -358.713668 | 2.50178 |
| ReS2-6号S吸附H | -359.95292840 | 0.229975 | 0.009372 | 0.220603 | -359.732325 | 1.48312947 |
| ReS2-18号S吸附H | -358.83310130 | 0.141019 | 0.021310 | 0.119709 | -358.713392 | 2.5020624 |
| ReS2-14号S缺失吸附26H | -353.48041389 | 0.216872 | 0.009234 | 0.207638 | -353.272776 | 1.7671492 |
| ReS2-26号S缺失吸附14H | -353.08000866 | 0.229780 | 0.009307 | 0.220473 | -352.859536 | 0.98924887 |
| ReS2-18号S缺失吸附6H | -353.07997381 | 0.229666 | 0.009393 | 0.220273 | -352.859701 | 0.98912235 |
| ReS2-6号S缺失吸附18H | -353.48497978 | 0.214839 | 0.009572 | 0.205267 | -353.279713 | 1.76063613 |
| ReS2-14、26号S缺失吸附30H | -347.01361814 | 0.228036 | 0.010345 | 0.217691 | -346.795927 | 0.92876718 |
| ReS2-14、26号S缺失吸附6H | -347.01371350 | 0.228036 | 0.010345 | 0.217691 | 346.786002 | 0.92867182 |
| 名称 | E(H*) | E(*) | 1/2E(H2) | zpe | T∆S | ∆GH* |
| ReS2-6H | -359.95724165 | -357.78045447 | -3.435 | 0.233344 | 0.010887 | 1.48066982 |
| V6s-ReS2-4H | -353.80522097 | -351.63566769 | -3.435 | 0.226182 | 0.010944 | 1.48068472 |
| V6s-ReS2-13H | -353.88246269 | -351.63566769 | -3.435 | 0.231398 | 0.011665 | 1.407938 |
| -3.435 | ||||||
| V18s-ReS2-6H | -353.11184469 | -350.42533838 | -3.435 | 0.232441 | 0.010867 | 0.97006769 |
| -3.435 | ||||||
| V18and12s-ReS2-6H | -3.435 |
6*6
| 名称 | E(H*) | E(*) | 1/2E(H2) | zpe | T∆S | ∆GH* |
| ReS2-6H | -359.95724165 | -357.78045447 | -3.435 | 0.233344 | 0.010887 | 1.48066982 |
| ReS2-17H | -359.48843111 | -357.78045447 | -3.435 | 0.188530 | 0.029691 | 1.88586236 |
| ReS2-18H | -358.93898182 | -357.78045447 | -3.435 | 0.188292 | 0.029641 | 2.43512365 |
| ReS2-19H | -358.93914864 | -357.78045447 | -3.435 | 0.188823 | 0.029263 | 2.43586583 |
| ReS2-23H | -359.95743015 | -357.78045447 | -3.435 | 0.233930 | 0.010890 | 1.48106432 |
| ReS2-29H | -359.72989144 | -357.78045447 | -3.435 | 0.209840 | 0.014034 | 1.68136903 |
| V18s-ReS2-6H | -353.11184469 | -350.42533838 | -3.435 | 0.232441 | 0.010867 | 0.97006769 |
| V18s-ReS2-17H | -352.44554132 | -350.42533838 | -3.435 | 0.207482 | 0.021771 | 1.60050806 |
| V18s-ReS2-19H | -352.02820982 | -350.42533838 | -3.435 | 0.189244 | 0.035922 | 1.98545056 |
| V18s-ReS2-23H | -353.18721993 | -350.42533838 | -3.435 | 0.230835 | 0.011799 | 0.89215445 |
| V18s-ReS2-29H | -352.98455775 | -350.42533838 | -3.435 | 0.225155 | 0.012598 | 1.08833763 |
| V18and23S-ReS2-6H | -347.35761873 | -344.59874143 | -3.435 | 0.233265 | 0.009155 | 0.9002327 |
| V18and23S-ReS2-17H | -346.61717038 | -344.59874143 | -3.435 | 0.204539 | 0.021264 | 1.59984605 |
| V18and23S-ReS2-19H | -346.18697634 | -344.59874143 | -3.435 | 0.188875 | 0.033924 | 2.00171609 |
| V18and23S-ReS2-29H | -347.23839878 | -344.59874143 | -3.435 | 0.227121 | 0.012263 | 1.01020065 |
| V18aand19S-ReS2-6H | -346.14615274 | -343.11917188 | -3.435 | 0.230246 | 0.010996 | 0.62726914 |
| V18aand19S-ReS2-17H | -345.35972455 | -343.11917188 | -3.435 | 0.214154 | 0.016155 | 1.39244633 |
| V18aand19S-ReS2-23H | -346.12677946 | -343.11917188 | -3.435 | 0.230980 | 0.011092 | 0.64728042 |
| V18aand19S-ReS2-29H | -345.81397997 | -343.11917188 | -3.435 | 0.222163 | 0.013273 | 0.94908191 |
| V17aand18S-ReS2-6H | -345.90727496 | -343.18542970 | -3.435 | 0.228559 | 0.011703 | 0.930010741 |
| V17aand18S-ReS2-19H | -344.94194410 | -343.18542970 | -3.435 | 0.199039 | 0.022619 | 1.8549056 |
| V17aand18S-ReS2-23H | -345.99245800 | -343.18542970 | -3.435 | 0.228927 | 0.011230 | 0.8456687 |
| V17aand18S-ReS2-29H | -345.84774954 | -343.18542970 | -3.435 | 0.224689 | 0.013253 | 0.98411616 |
| 名称 | d-band-center |
| ReS2 | -0.966 -0.980 |
| ReS2-18S | -1.400 -1.396 |
| ReS2-18Sand17S | -1.469 -1.476 |
| 名称 | -ICOHP | S-H |
| ReS2 | -2.24064 -2.23998 | -3.09046 -3.08977 |
| ReS2-18S | -2.26113 -2.26153 | -3.07247 -3.07728 |
| ReS2-18Sand17S | -2.52240 -2.52240 | -3.05297 -3.05953 |
bader
| ReS2 | ReS2 | ReS2-18 | ReS2-S17and18 |
| Re9 | 6.039872 | 6.037894 | 6.240562 |
| Re10 | 6.044711 | 6.037894 | 6.180185 |
| Re11 | 6.050269 | 6.186819 | 6.207167 |
| Re12 | 6.039088 | 6.184221 | 6.314987 |
| Re14 | 6.044711 | 6.174581 | 6.172236 |
| S6 | 6.542092 | 6.555508 | 6.562971 |
| S17 | 6.456549 | 6.468343 | x |
| S18 | 6.433698 | x | x |
| S19 | 6.432382 | 6.413988 | 6.392609 |
| S23 | 6.547739 | 6.548736 | 6.531387 |
| S24 | 6.457189 | 6.459309 | 6.454551 |
| S29 | 6.478509 | 6.474613 | 6.449548 |
| S32 | 6.457156 | 6.441116 | 6.444416 |
数据补充
| 名称 | E(H*) | E(*) | 1/2E(H2) | zpe | T∆S | ∆GH* |
| ReS2-6H | -359.95724165 | -357.78045447 | -3.435 | 0.233344 | 0.010887 | 1.48066982 |
| ReS2-17H | -359.48843111 | -357.78045447 | -3.435 | 0.188530 | 0.029691 | 1.88586236 |
| ReS2-18H | -358.93898182 | -357.78045447 | -3.435 | 0.188292 | 0.029641 | 2.43512365 |
| ReS2-19H | -358.93914864 | -357.78045447 | -3.435 | 0.188823 | 0.029263 | 2.43586583 |
| ReS2-23H | -359.95743015 | -357.78045447 | -3.435 | 0.233930 | 0.010890 | 1.48106432 |
| ReS2-29H | -359.72989144 | -357.78045447 | -3.435 | 0.209840 | 0.014034 | 1.68136903 |
| V17s-ReS2-18H | -352.51772185 | -350.72490268 | -3.435 | 0.198141 | 0.024948 | 1.81537383 |
| V17s-ReS2-19H | -352.50425793 | -350.72490268 | -3.435 | 0.197322 | 0.025541 | 1.82742575 |
| V17s-ReS2-23H | -353.38134457 | -350.72490268 | -3.435 | 0.230297 | 0.009027 | 0.99982811 |
| V18s-ReS2-6H | -353.11184469 | -350.42533838 | -3.435 | 0.232441 | 0.010867 | 0.97006769 |
| V18s-ReS2-17H | -352.44554132 | -350.42533838 | -3.435 | 0.207482 | 0.021771 | 1.60050806 |
| V18s-ReS2-19H | -352.02820982 | -350.42533838 | -3.435 | 0.189244 | 0.035922 | 1.98545056 |
| V18s-ReS2-23H | -353.18721993 | -350.42533838 | -3.435 | 0.230835 | 0.011799 | 0.89215445 |
| V18s-ReS2-29H | -352.98455775 | -350.42533838 | -3.435 | 0.225155 | 0.012598 | 1.08833763 |
| V19s-ReS2-18H | ||||||
| V19s-ReS2-17H | ||||||
| V19s-ReS2-23H | ||||||
| V23s-ReS2-17H | ||||||
| V23s-ReS2-18H | ||||||
| V23s-ReS2-19H | ||||||
| V18and23S-ReS2-6H | -347.35761873 | -344.59874143 | -3.435 | 0.233265 | 0.009155 | 0.9002327 |
| V18and23S-ReS2-17H | -346.61717038 | -344.59874143 | -3.435 | 0.204539 | 0.021264 | 1.59984605 |
| V18and23S-ReS2-19H | -346.18697634 | -344.59874143 | -3.435 | 0.188875 | 0.033924 | 2.00171609 |
| V18and23S-ReS2-29H | -347.23839878 | -344.59874143 | -3.435 | 0.227121 | 0.012263 | 1.01020065 |
| V18aand19S-ReS2-6H | -346.14615274 | -343.11917188 | -3.435 | 0.230246 | 0.010996 | 0.62726914 |
| V18aand19S-ReS2-17H | -345.35972455 | -343.11917188 | -3.435 | 0.214154 | 0.016155 | 1.39244633 |
| V18aand19S-ReS2-23H | -346.12677946 | -343.11917188 | -3.435 | 0.230980 | 0.011092 | 0.64728042 |
| V18aand19S-ReS2-29H | -345.81397997 | -343.11917188 | -3.435 | 0.222163 | 0.013273 | 0.94908191 |
| V17aand18S-ReS2-6H | -345.90727496 | -343.18542970 | -3.435 | 0.228559 | 0.011703 | 0.930010741 |
| V17aand18S-ReS2-19H | -344.94194410 | -343.18542970 | -3.435 | 0.199039 | 0.022619 | 1.8549056 |
| V17aand18S-ReS2-23H | -345.99245800 | -343.18542970 | -3.435 | 0.228927 | 0.011230 | 0.8456687 |
| V17aand18S-ReS2-29H | -345.84774954 | -343.18542970 | -3.435 | 0.224689 | 0.013253 | 0.98411616 |
