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\begin{document}
\renewcommand*{\thetable}{S\arabic{table}}
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\title{Single transition metal atoms anchored on WSe$_2$/WS$_2$ heterostructures as efficient bifunctional electrocatalysts for OER/ORR reactions}
\author{Kai Zhang{$^{a\ddag}$}}
\author{Jianjun Fang{$^{a\ddag}$}}
\author{Chenkun Li$^{a}$}%\email{xujunkai931014@163.com}
\author{Tongmeng Xing$^{a}$}%\email{1175625921@qq.com}
\author{Qiuyan Xiang$^{a}$}%\email{939169816@qq.com}
\author{Xianfang Yue$^{b}$}%\email{Corresponding author: xfyuejnu@jnxy.edu.cn}
\author{Breno R. L. Galvão$^{a,c}$}\email{Corresponding author: brenogalvao@gmail.com}
\author{Jing Li$^{a}$}\email{Corresponding author: jli@qfnu.edu.cn}
\date{\today}
%
\affiliation{$^{a}$Shandong Key Laboratory of Medical Physics and Image Processing, Shandong Engineering Research Center for Medical Physical Imaging Technology, School of Physics and Physical Engineering, Qufu Normal University, Qufu 273165, Shandong, China}
\affiliation{$^{b}$Department of Physics and Information Engineering, Jining University, Qufu 273155, China}
\affiliation{$^{c}$Centro Federal de Educação Tecnológica de Minas Gerais, CEFET-MG, Av. Amazonas 5253, 30421-169 Belo Horizonte, Minas Gerais, Brazil}

\date{\today}

\maketitle
\begin{table*}[!htbp]\large
	\caption{Calculated binding energies of various TM single atoms at adsorption sites on the WSe$_2$/WS$_2$ heterostructure. The most stable sites are marked in bold. All values are in eV.}
	%\label{table:stablity}
	\label{table:1}
	\renewcommand\tabcolsep{11.6pt} % 调整表格列间的宽度
	\renewcommand{\arraystretch}{1.5}
	\begin{tabular*}{18cm}{ccccccc}
		\hline
		Systems& T$_{Se}$ site & T$_{Se-S}$ site & T$_{S}$ site & H$_{Se}$ site & H$_{Se-S}$ site & H$_{S}$ site \\
		\hline
		Ti@WSe$_2$/WS$_2$  &-1.77  & -2.20  & -1.93 &-1.35 & -2.20 &-1.98\\
		V@WSe$_2$/WS$_2$  &-1.64  & -2.09   & -1.77 &-1.04 & -2.09 &-1.56\\
		Cr@WSe$_2$/WS$_2$  &-0.69  & -0.90   & -0.77 &-0.60 & -0.71 &-0.72\\
		Mn@WSe$_2$/WS$_2$   &-0.39  & -0.71   & -0.51 &-0.27 & -0.40 &-0.57\\
		Fe@WSe$_2$/WS$_2$   &-1.18  & -1.92   & -1.69 &-0.79 & -1.48 &-1.46\\
		Co@WSe$_2$/WS$_2$  &-2.25 & -2.69   & -2.46 &-2.01 & -2.23 &-2.36\\
		Ni@WSe$_2$/WS$_2$   &-3.13  & -3.53  & -3.29 &-2.68 & -3.02 &-3.15\\
		Cu@WSe$_2$/WS$_2$  &-0.91  & -0.97   & -0.97 &-0.84 & -0.92 &-0.90\\
		Zr@WSe$_2$/WS$_2$  &-2.00  & -2.43   & -2.15 &-1.56 & -2.43 &-2.40\\
		Nb@WSe$_2$/WS$_2$  &-1.76  & -2.23   & -1.94 &-1.21 & -2.23 &-1.55\\
		Mo@WSe$_2$/WS$_2$  &-0.56  & -0.89   & -0.61 &-0.51 & -0.58 &-0.58\\
		Ru@WSe$_2$/WS$_2$   &-2.76  & -3.15   & -2.93 &-1.88 & -2.06 &-2.39\\
		Rh@WSe$_2$/WS$_2$  &-2.80  & -3.08   & -2.92 &-2.11 & -3.08 &-2.30\\
		Pd@WSe$_2$/WS$_2$  &-1.78  & -1.99   & -1.85 &-1.55 & -1.99 &-1.62\\
		Ag@WSe$_2$/WS$_2$  &-0.36  & -0.33   & -0.36 &-0.40 & -0.40 &-0.37\\
		Ta@WSe$_2$/WS$_2$  &-1.90  & -2.34   & -2.07 &-1.27 & -2.34 &-1.52\\
		W@WSe$_2$/WS$_2$  &-1.12  & -1.50   & -1.26 &-0.86 & -1.03 &-1.07\\
		Re@WSe$_2$/WS$_2$  &-0.56  & -1.21   & -0.97 &-0.17 & -1.21 &-0.73\\
		Os@WSe$_2$/WS$_2$  &-2.16  & -2.54   & -2.34 &-0.87 & -2.54 &-2.03\\
		Ir@WSe$_2$/WS$_2$  &-2.66  & -2.94   & -2.80 &-1.64 & -2.94 &-1.86\\
		Pt@WSe$_2$/WS$_2$  &-2.48  & -2.68   & -2.56 &-2.01 & -2.68 &-2.09\\
		Au@WSe$_2$/WS$_2$  &-0.54  & -0.64   & 0.58 &-0.64 & -0.58 &-0.53\\
		
		\hline
	\end{tabular*}
\end{table*}

\begin{table*}[!htbp]\Large
	\caption{The bond lengths between TM atoms and neighboring Se/S atoms (d$_{TM-Se_1}$, d$_{TM-Se_2}$ and d$_{TM-S}$ in Å) and the charge transfer between TM atoms and neighboring Se/S atoms (Q$_{{TM}}$, Q$_{Se_1}$, Q$_{Se_2}$ and Q$_{{S}}$ in e).}
	%\label{table:adsorption energy}
	\label{table:2}
	\renewcommand\tabcolsep{8.2pt} % 调整表格列间的宽度
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	\begin{tabular*}{17cm}{cccccccc}
		\hline
		Systems& d$_{\rm TM-Se_{1}}$ & d$_{\rm TM-Se_{2}}$ & d$_{\rm TM-S}$ & Q$_{\rm TM}$ & Q$_{\rm Se_{1}}$ & Q$_{\rm Se_{2}}$ & Q$_{\rm S}$ \\
		\hline
		Ti@WSe$_2$/WS$_2$   &2.50  & 2.50   & 2.32&-1.02 & 1.04  & 1.01 & 1.00\\
		V@WSe$_2$/WS$_2$   &2.44  & 2.44   & 2.29&-0.90 & 0.87 & 0.84 & 0.86\\
		Fe@WSe$_2$/WS$_2$   &2.26  & 2.26   & 2.12&-0.58 & 0.78  & 0.76 & 0.89\\
		Co@WSe$_2$/WS$_2$  &2.25& 2.25  & 2.07& -0.42  & 0.87 & 0.85&0.79 \\
		Ni@WSe$_2$/WS$_2$  &2.24  & 2.24   & 2.09&-0.35 & 0.92  & 0.90 & 0.75\\
		Zr@WSe$_2$/WS$_2$ &2.61 & 2.61  & 2.45&-1.03 & 0.97  & 0.93 & 0.82\\
		Ru@WSe$_2$/WS$_2$  &2.37  &2.37   & 2.24&-0.51 & 0.79  & 0.77 & 0.75\\
		Rh@WSe$_2$/WS$_2$ &2.38 & 2.38  & 2.23&-0.42 & 0.78  & 0.76 & 0.75\\
		Pd@WSe$_2$/WS$_2$ &2.46 & 2.46  & 2.30&-0.19 & 0.51  & 0.48 & 0.64\\
		Ir@WSe$_2$/WS$_2$ &2.37 & 2.37  & 2.22&-0.38 & 0.58  & 0.56 & 0.63\\
		Pt@WSe$_2$/WS$_2$ &2.43 & 2.43  & 2.26 &-0.38 & 0.75  & 0.73 & 0.37\\
		
		
		
		\hline
	\end{tabular*}
\end{table*}



\begin{table*}[pbt]     %[pbt]：表格最优位置
	\centering                % 表格居中
	\caption{The optimized structures of OH*, O* and OOH* intermediates on the different TM@WSe$_2$/WS$_2$. }  %表标题
	%	\vspace{0.15cm}      % 表格与表标题之间的距离
	\label{table:3}               % 表标签
	\renewcommand{\arraystretch}{1.5}
	\begin{tabular}{c|c c|c c|c c}
		\hline
		&\multicolumn{2}{c|}{OH*} &\multicolumn{2}{c|}{O*}&\multicolumn{2}{c}{OOH*}\\
		\hline
		TM& Top view & Side view & Top view & Side view & Top view & Side view \\
		\hline
		Ti&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{TiOH1.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{TiOH2.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{TiO1.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{TiO2.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{TiOOH1.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{TiOOH2.png}}\end{minipage}\\
		V&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{VOH1.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{VOH2.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{VO1.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{VO2.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{VOOH1.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{VOOH2.png}}\end{minipage}\\
		Fe&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{FeOH1.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{FeOH2.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{FeO1.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{FeO2.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{FeOOH1.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{FeOOH2.png}}\end{minipage}\\
		Co&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{CoOH1.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{CoOH2.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{CoO1.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{CoO2.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{CoOOH1.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{CoOOH2.png}}\end{minipage}\\
		Ni&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{NiOH1.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{NiOH2.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{NiO1.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{NiO2.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{NiOOH1.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{NiOOH2.png}}\end{minipage}\\
		\hline
	\end{tabular}
\end{table*}


\begin{table*}[pbt]     %[pbt]：表格最优位置
	\centering                % 表格居中
	%	\caption{The optimized structures of OH*, O* and OOH* intermediates on the different TM@WSe$_2$/WS$_2$. }  %表标题
	%	\vspace{0.15cm}      % 表格与表标题之间的距离
	\label{table:33}               % 表标签
	\renewcommand{\arraystretch}{1.5}
	\begin{tabular}{c|c c|c c|c c}
		\hline
		&\multicolumn{2}{c|}{OH*} &\multicolumn{2}{c|}{O*}&\multicolumn{2}{c}{OOH*}\\
		\hline
		TM& Top view & Side view & Top view & Side view & Top view & Side view \\
		\hline
		Zr&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{ZrOH1.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{ZrOH2.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{ZrO1.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{ZrO2.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{ZrOOH1.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{ZrOOH2.png}}\end{minipage}\\
		Ru&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{RuOH1.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{RuOH2.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{RuO1.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{RuO2.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{RuOOH1.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{RuOOH2.png}}\end{minipage}\\
		Rh&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{RhOH1.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{RhOH2.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{RhO1.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{RhO2.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{RhOOH1.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{RhOOH2.png}}\end{minipage}\\
		Pd&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{PdOH1.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{PdOH2.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{PdO1.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{PdO2.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{PdOOH1.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{PdOOH2.png}}\end{minipage}\\
		Ir&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{IrOH1.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{IrOH2.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{IrO1.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{IrO2.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{IrOOH1.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{IrOOH2.png}}\end{minipage}\\
		Pt&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{PtOH1.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{PtOH2.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{PtO1.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{PtO2.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{PtOOH1.png}}\end{minipage}&\begin{minipage}[b]{0.3\columnwidth}\raisebox{-.5\height}{\includegraphics[width=\linewidth]{PtOOH2.png}}\end{minipage}\\
		\hline
	\end{tabular}
\end{table*}


\begin{table*}[!htbp]\Large
	\caption{The adsorption energies of *OH, *O and *OOH $\Delta$G$_{*_{OH}}$, $\Delta$G$_{*_{O}}$ and $\Delta$G$_{*_{OOH}}$). }
	%\label{table:adsorption energy}
	\label{table:4}
	\renewcommand\tabcolsep{12.6pt} % 调整表格列间的宽度
	\renewcommand{\arraystretch}{1.5}
	\begin{tabular*}{14.5cm}{cccc}
		\hline
		Systems& $\Delta$G$_{*_{OH}}$(eV) & $\Delta$G$_{*_{O}}$(eV) & $\Delta$G$_{*_{OOH}}$(eV) \\
		\hline
		Ti@WSe$_2$/WS$_2$   &-2.19  & -2.04   & 1.41\\
		V@WSe$_2$/WS$_2$   &-1.73  & -1.43   & 1.95\\
		Fe@WSe$_2$/WS$_2$   &-0.61  & 0.59   & 2.69\\
		Co@WSe$_2$/WS$_2$  &-0.38& 0.76  & 2.95\\
		Ni@WSe$_2$/WS$_2$  &0.45  & 1.83   & 3.54\\
		Zr@WSe$_2$/WS$_2$ &-2.42 & -2.30  & 1.20\\
		Ru@WSe$_2$/WS$_2$  &-0.20  & 0.09   & 2.81\\
		Rh@WSe$_2$/WS$_2$ &0.38 & 1.34  & 3.39\\
		Pd@WSe$_2$/WS$_2$ &1.20 & 2.84  & 4.18\\
		Ir@WSe$_2$/WS$_2$ &-0.17 & 0.37  & 2.85\\
		Pt@WSe$_2$/WS$_2$ &0.49 & 1.70  & 3.61\\
		
		
		
		\hline
	\end{tabular*}
\end{table*}

\begin{table*}[!htbp]\large
	\caption{The four reaction steps $\Delta$G$_{1}$, $\Delta$G$_{2}$, $\Delta$G$_{3}$ and $\Delta$G$_{4}$ of the TM@WSe$_2$/WS$_2$ system and the corresponding OER and ORR overpotentials.}
	%\label{table:stablity}
	\label{table:5}
	\renewcommand\tabcolsep{11pt} % 调整表格列间的宽度
	\renewcommand{\arraystretch}{1.5}
	\begin{tabular*}{18cm}{ccccccc}
		\hline
		Systems& $\Delta$G$_{1}$(eV)  &  $\Delta$G$_{2}$(eV) & $\Delta$G$_{3}$(eV) & $\Delta$G$_{4}$(eV)  &  $\eta$$_{O E R}$(V) & $\eta$$_{O R R}$(V) \\
		\hline
		Ti@WSe$_2$/WS$_2$   &-2.19  & 0.15   & 3.45 &3.51  & 2.28  & 3.42\\
		V@WSe$_2$/WS$_2$   &-1.37  & -0.06   & 3.38 &2.97  & 2.15   & 2.60\\
		Fe@WSe$_2$/WS$_2$   &-0.61  & 1.20   & 2.10 &2.23  & 1.00   & 1.84\\
		Co@WSe$_2$/WS$_2$  &-0.38 & 1.14   & 2.19 &1.97  & 0.96   & 1.61\\
		Ni@WSe$_2$/WS$_2$   &0.45  & 1.39   & 1.71 &1.38  & 0.48   & 0.78\\
		Zr@WSe$_2$/WS$_2$  &-2.42  & 0.12   & 3.51 &3.72  & 2.49  & 3.65\\
		Ru@WSe$_2$/WS$_2$   &-0.20 & 0.29   & 2.71 &2.11  & 1.48   & 1.43\\
		Rh@WSe$_2$/WS$_2$  &0.38  & 0.96   & 2.05 &1.53   & 0.82   & 0.85\\
		Pd@WSe$_2$/WS$_2$  &1.20  & 1.64   & 1.34 &0.74  & 0.41   & 0.49\\
		Ir@WSe$_2$/WS$_2$  &-0.17  & 0.55   & 2.47 &2.07  & 1.24   & 1.40\\
		Pt@WSe$_2$/WS$_2$  &0.49  & 1.20   & 1.91 &1.31  & 0.68   & 0.74\\
		
		
		\hline
	\end{tabular*}
\end{table*}

\begin{figure*}[!hbtp]
	\begin{center}                                   
		\includegraphics[width=15.5cm]{S1.png}
		\caption{The top and side views of the TM@WSe$_2$/WS$_2$ structures. 
		} \label{fig:S1}
	\end{center}
\end{figure*}

\begin{figure*}[!hbtp]
	\begin{center}                                   
		\includegraphics[width=15.5cm]{S2.png}
		\caption{Variations of the energies for Ti, V, Fe, Co, Ni, Zr, Ru, Rh, Ir, and Pt@WSe$_2$/WS$_2$ in a 10000 fs AIMD simulation at 300 K.  The inset shows the atomic structure at the beginning and end of the AIMD simulation.
		} \label{fig:S2}
	\end{center}
\end{figure*}

\begin{figure*}[!hbtp]
	\begin{center}                                   
		\includegraphics[width=13.5cm]{S3.png}
		\caption{Optimized structures of *OOH adsorbed on (a) Nb@WSe$_2$/WS$_2$, (b) Ta@WSe$_2$/WS$_2$, (c) W@WSe$_2$/WS$_2$, and (d) Os@WSe$_2$/WS$_2$ (stable *OOH adsorption geometries could not be obtained).
		} \label{fig:S3}
	\end{center}
\end{figure*}


\begin{figure*}[!hbtp]
	\begin{center}                                   
		\includegraphics[width=15.5cm]{S4.png}
		\caption{Free energy diagrams for OER/ORR on TM@WSe$_2$/WS$_2$ (TM= Ti, V, Fe, Co, Zr, Ru, Rh, and Ir)
		} \label{fig:S4}
	\end{center}
\end{figure*}


\begin{figure*}[!hbtp]
	\begin{center}                                   
		\includegraphics[width=15.5cm]{S5.png}
		\caption{-COHP between the TM (TM= Ti, V, Fe, Co, Zr, Ru, Rh, and Ir) and OH intermediates, where the Fermi energy level is set to zero.
		} \label{fig:S5}
	\end{center}
\end{figure*}

\begin{figure*}[!hbtp]
	\begin{center}                                   
		\includegraphics[width=15.5cm]{S6.png}
		\caption{The project density of states (PDOS) of d-orbital of transitional-metal. The red line denoted the d-band center of the metal atom. 
		} \label{fig:S6}
	\end{center}
\end{figure*}




\end{document}
